2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-N-(pyridin-2-ylmethyl)aniline

• ChemBase编号: 374949
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N1C[C@H]2N(CCC1)CCC2)c1c(NCc2ncccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1NCc1ccccn1)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C21H26N4O/c26-21(25-14-6-13-24-12-5-8-18(24)16-25)19-9-1-2-10-20(19)23-15-17-7-3-4-11-22-17/h1-4,7,9-11,18,23H,5-6,8,12-16H2/t18-/m0/s1
• InChIKey: VPMAYXQANCDVGQ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-N-(pyridin-2-ylmethyl)aniline
• IUPAC传统名: 2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-N-(pyridin-2-ylmethyl)aniline
• 别名: 2-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-N-(pyridin-2-ylmethyl)aniline

理论计算性质

JChem

• Acid pKa: 16.090717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0648308
• LogD (pH = 7.4): 0.13886766
• Log P: 2.3549328
• 摩尔折射率: 105.1838 cm^3
• 极化性: 39.639656 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.06
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4