1-{3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 430793
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(N1CCCN2[C@H](C1)CCC2)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H25N3O2/c1-14-5-2-7-17(22)20(14)12-8-16(21)19-11-4-10-18-9-3-6-15(18)13-19/h2,5,7,15H,3-4,6,8-13H2,1H3/t15-/m0/s1
• InChIKey: RPIWKGMXUQNINL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl}-6-methylpyridin-2-one
• Synonyms: 1-{3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2706633
• LogD (pH = 7.4): -2.2255666
• Log P: 0.1706601
• Molar Refractivity: 89.2874 cm^3
• Polarizability: 33.316284 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.12
• LOG S: -2.37
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3