3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 545468
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=c1[nH]c2CCCCc2cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H29N3O2/c25-20-18(9-16-3-1-2-4-19(16)22-20)21(26)24-12-15-7-8-17(13-24)23(11-15)10-14-5-6-14/h9,14-15,17H,1-8,10-13H2,(H,22,25)/t15-,17-/m1/s1
• InChIKey: DVFGLWMBZUXXAN-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.971426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9090787
• LogD (pH = 7.4): -0.43699405
• Log P: 1.2836976
• Molar Refractivity: 102.9726 cm^3
• Polarizability: 39.22456 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -3.28
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3