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7-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
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ChemBase ID:
320332
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Molecular Formular:
C19H23N3O3
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Molecular Mass:
341.40422
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Monoisotopic Mass:
341.17394161
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SMILES and InChIs
SMILES:
c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C[C@H]2N(CCC1)CCC2
Canonical SMILES:
O=c1[nH]c2cc3OCOc3cc2cc1CN1CCCN2[C@H](C1)CCC2
InChI:
InChI=1S/C19H23N3O3/c23-19-14(10-21-4-2-6-22-5-1-3-15(22)11-21)7-13-8-17-18(25-12-24-17)9-16(13)20-19/h7-9,15H,1-6,10-12H2,(H,20,23)/t15-/m0/s1
InChIKey:
VVBXUULPELOUHG-HNNXBMFYSA-N
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Cite this record
CBID:320332 http://www.chembase.cn/molecule-320332.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
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IUPAC Traditional name
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7-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
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Synonyms
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7-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl][1,3]dioxolo[4,5-g]quinolin-6(5H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.570742
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-2.1259763
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LogD (pH = 7.4)
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-1.694065
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Log P
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1.4165455
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Molar Refractivity
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97.0314 cm3
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Polarizability
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36.786427 Å3
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Polar Surface Area
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54.04 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.64
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LOG S
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-3.94
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Polar Surface Area
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57.8 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent