(3aR,6aR)-2-acetyl-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 322023
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CNC2)C(=O)NCCc1nc2c([nH]1)c(ccc2)C
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C19H25N5O2/c1-12-4-3-5-15-17(12)23-16(22-15)6-7-21-18(26)19-10-20-8-14(19)9-24(11-19)13(2)25/h3-5,14,20H,6-11H2,1-2H3,(H,21,26)(H,22,23)/t14-,19-/m1/s1
• InChIKey: FKSLSIVECIKWCF-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-acetyl-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-acetyl-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.195732
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.2262044
• LogD (pH = 7.4): -3.3006403
• Log P: -0.58731246
• 摩尔折射率: 97.9438 cm^3
• 极化性: 39.14792 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.42
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4