(3aR,6aR)-2-(2-methoxyacetyl)-N-(1-phenylcyclopropyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 583027
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@]12(C(=O)NC3(CC3)c3ccccc3)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-25-11-16(23)22-10-15-9-20-12-18(15,13-22)17(24)21-19(7-8-19)14-5-3-2-4-6-14/h2-6,15,20H,7-13H2,1H3,(H,21,24)/t15-,18-/m1/s1
• InChIKey: XSOFKLBZUVKODA-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5860875
• LogD (pH = 7.4): -3.1808667
• Log P: -0.35269874
• 摩尔折射率: 93.5199 cm^3
• 极化性: 36.725075 Å^3
• 极化表面积: 70.67 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: 2.46
• LOG S: -3.8
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5