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

• ChemBase编号: 741166
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: [C@]12(C(=O)NC3CC(NC(C3)(C)C)(C)C)CN(C(=O)C3CC3)C[C@H]1CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NC1CC(C)(C)NC(C1)(C)C)C1CC1
• InChI: InChI=1S/C20H34N4O2/c1-18(2)7-15(8-19(3,4)23-18)22-17(26)20-11-21-9-14(20)10-24(12-20)16(25)13-5-6-13/h13-15,21,23H,5-12H2,1-4H3,(H,22,26)/t14-,20-/m1/s1
• InChIKey: OLUFMFNIAIHVGI-JLTOFOAXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.74964
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.9402323
• LogD (pH = 7.4): -6.0986347
• Log P: -0.47452575
• 摩尔折射率: 101.0227 cm^3
• 极化性: 40.123806 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.68
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 3