N-{5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-methylphenyl}cyclopropanecarboxamide

• ChemBase编号: 748565
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)c2cc(NC(=O)C3CC3)c(cc2)C)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C20H27N3O2/c1-14-5-6-16(12-18(14)21-19(24)15-7-8-15)20(25)23-11-3-10-22-9-2-4-17(22)13-23/h5-6,12,15,17H,2-4,7-11,13H2,1H3,(H,21,24)/t17-/m0/s1
• InChIKey: BNIHGYJPLZTFDF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-methylphenyl}cyclopropanecarboxamide
• IUPAC传统名: N-{5-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-methylphenyl}cyclopropanecarboxamide
• 别名: N-{5-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-2-methylphenyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.791255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2336081
• LogD (pH = 7.4): -0.028792905
• Log P: 2.1748102
• 摩尔折射率: 100.3599 cm^3
• 极化性: 37.55961 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.58
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3