3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 523025
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C18H25N3O2/c1-12-16(17-14(19-12)6-2-7-15(17)22)18(23)21-10-4-9-20-8-3-5-13(20)11-21/h13,19H,2-11H2,1H3/t13-/m0/s1
• InChIKey: KAJJPNRRVXEVRB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

Provided by Chembridge

• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.96

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 11.902271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1576445
• LogD (pH = 7.4): -0.5244068
• Log P: 0.99530005
• 摩尔折射率: 91.2652 cm^3
• 极化性: 34.137016 Å^3
• 极化表面积: 56.41 Å^2