(3aR,6aR)-2-cyclopentyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 343592
• 分子式: C15H25N7O
• 平均质量: 319.4053
• 单一同位素质量: 319.21205846
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCc1nnn[nH]1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCCc1nnn[nH]1
• InChI: InChI=1S/C15H25N7O/c23-14(17-6-5-13-18-20-21-19-13)15-9-16-7-11(15)8-22(10-15)12-3-1-2-4-12/h11-12,16H,1-10H2,(H,17,23)(H,18,19,20,21)/t11-,15-/m1/s1
• InChIKey: PSJDYHJVTNDOEV-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-N-[2-(1H-tetrazol-5-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 4.4177027
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.872365
• LogD (pH = 7.4): -4.262488
• Log P: -2.871349
• 摩尔折射率: 88.3947 cm^3
• 极化性: 33.28548 Å^3
• 极化表面积: 98.83 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: 6
• 质子供体: 3
• Log P: 0.17
• LOG S: -2.98
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 5