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

• ChemBase编号: 514960
• 分子式: C18H34N4O
• 平均质量: 322.48876
• 单一同位素质量: 322.27326173
• SMILES: [C@@]12(C(=O)NC3CC(N(C(C3)(C)C)C)(C)C)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NC1CC(C)(C)N(C(C1)(C)C)C
• InChI: InChI=1S/C18H34N4O/c1-16(2)7-14(8-17(3,4)22(16)6)20-15(23)18-11-19-9-13(18)10-21(5)12-18/h13-14,19H,7-12H2,1-6H3,(H,20,23)/t13-,18-/m1/s1
• InChIKey: FVAMIMRXGOBMOA-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.993845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -9.066435
• LogD (pH = 7.4): -5.9215617
• Log P: -0.09816838
• 摩尔折射率: 94.647 cm^3
• 极化性: 37.48653 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.17
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2