(9aS)-N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 403143
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1C[C@H]2N(CCC1)CCC2)Nc1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C19H28N4O3/c1-26-13-9-20-18(24)15-5-7-16(8-6-15)21-19(25)23-12-3-11-22-10-2-4-17(22)14-23/h5-8,17H,2-4,9-14H2,1H3,(H,20,24)(H,21,25)/t17-/m0/s1
• InChIKey: CFDCUFUWOFHNCF-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.826453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.707861
• LogD (pH = 7.4): -1.6130606
• Log P: 0.7247475
• 摩尔折射率: 102.5364 cm^3
• 极化性: 38.36852 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.59
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5