(9aS)-N-[2-methyl-5-(3-methylbutanamido)phenyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 463706
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1C[C@H]2N(CCC1)CCC2)Nc1cc(NC(=O)CC(C)C)ccc1C
• Canonical SMILES: CC(CC(=O)Nc1ccc(c(c1)NC(=O)N1CCCN2[C@H](C1)CCC2)C)C
• InChI: InChI=1S/C21H32N4O2/c1-15(2)12-20(26)22-17-8-7-16(3)19(13-17)23-21(27)25-11-5-10-24-9-4-6-18(24)14-25/h7-8,13,15,18H,4-6,9-12,14H2,1-3H3,(H,22,26)(H,23,27)/t18-/m0/s1
• InChIKey: BGDHXPNAEPQZAP-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (9aS)-N-[2-methyl-5-(3-methylbutanamido)phenyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: (9aS)-N-[2-methyl-5-(3-methylbutanamido)phenyl]-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• 别名: (9aS)-N-{2-methyl-5-[(3-methylbutanoyl)amino]phenyl}hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.240498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.55440784
• LogD (pH = 7.4): 0.52702624
• Log P: 2.880662
• 摩尔折射率: 111.1985 cm^3
• 极化性: 41.470795 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 3.09
• LOG S: -4.55
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4