3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 677238
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=c1[nH]c2c(C)cccc2cc1CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C19H25N3O/c1-14-5-2-6-15-11-16(19(23)20-18(14)15)12-21-8-4-10-22-9-3-7-17(22)13-21/h2,5-6,11,17H,3-4,7-10,12-13H2,1H3,(H,20,23)/t17-/m0/s1
• InChIKey: SOIBONMZRBVJTG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-8-methyl-1H-quinolin-2-one
• 别名: 3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]-8-methylquinolin-2(1H)-one

理论计算性质

Provided by Chembridge

• Log P: 2.72
• LOG S: -3.79
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 96.3057 cm^3
• 极化性: 36.097553 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.699579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2387269
• LogD (pH = 7.4): -0.8039618
• Log P: 2.3067334