(3aR,6aR)-2-(2-methoxyacetyl)-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 403834
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: [C@]12(C(=O)NC(CN3CCCC3)(C)C)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NC(CN1CCCC1)(C)C
• InChI: InChI=1S/C18H32N4O3/c1-17(2,12-21-6-4-5-7-21)20-16(24)18-11-19-8-14(18)9-22(13-18)15(23)10-25-3/h14,19H,4-13H2,1-3H3,(H,20,24)/t14-,18-/m1/s1
• InChIKey: MTNDIDHWDSYUMH-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-methoxyacetyl)-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-(2-methoxyacetyl)-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-(1,1-dimethyl-2-pyrrolidin-1-ylethyl)-2-(methoxyacetyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.531114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.7448545
• LogD (pH = 7.4): -5.716822
• Log P: -1.3449115
• 摩尔折射率: 96.4236 cm^3
• 极化性: 37.878532 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.82
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6