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

• ChemBase编号: 676252
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C18H30N6O/c1-2-7-23-13-21-22-16(23)9-20-17(25)18-11-19-8-14(18)10-24(12-18)15-5-3-4-6-15/h13-15,19H,2-12H2,1H3,(H,20,25)/t14-,18-/m1/s1
• InChIKey: NPPRQYKOLMBDRC-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.423869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.7919874
• LogD (pH = 7.4): -5.1465135
• Log P: -0.49266905
• 摩尔折射率: 98.775 cm^3
• 极化性: 37.728703 Å^3
• 极化表面积: 75.08 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: 0.94
• LOG S: -2.53
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6