(3aR,6aR)-N-[2-(azepan-1-yl)ethyl]-2-cyclopropanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 368580
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCCN1CCCCCC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCN1CCCCCC1)C1CC1
• InChI: InChI=1S/C19H32N4O2/c24-17(15-5-6-15)23-12-16-11-20-13-19(16,14-23)18(25)21-7-10-22-8-3-1-2-4-9-22/h15-16,20H,1-14H2,(H,21,25)/t16-,19-/m1/s1
• InChIKey: QTXMGOAQRONQGT-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-[2-(azepan-1-yl)ethyl]-2-cyclopropanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-[2-(azepan-1-yl)ethyl]-2-cyclopropanecarbonyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-(2-azepan-1-ylethyl)-2-(cyclopropylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.794693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.4321046
• LogD (pH = 7.4): -4.311345
• Log P: -0.19900802
• 摩尔折射率: 97.5144 cm^3
• 极化性: 38.284435 Å^3
• 极化表面积: 64.68 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: 2.84
• LOG S: -4.17
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5