(3aR,6aR)-2-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 499424
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C16H29N3O3/c20-6-8-22-7-5-18-15(21)16-11-17-9-13(16)10-19(12-16)14-3-1-2-4-14/h13-14,17,20H,1-12H2,(H,18,21)/t13-,16-/m1/s1
• InChIKey: REUOQLMTAVQGET-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023113
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -7.3543844
• LogD (pH = 7.4): -5.7180142
• Log P: -0.9016535
• 摩尔折射率: 84.8309 cm^3
• 极化性: 33.60198 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.28
• LOG S: -2.57
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7