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

• ChemBase编号: 681314
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C20H29N3O2/c24-18-7-5-15(6-8-18)9-10-22-19(25)20-13-21-11-16(20)12-23(14-20)17-3-1-2-4-17/h5-8,16-17,21,24H,1-4,9-14H2,(H,22,25)/t16-,20-/m1/s1
• InChIKey: WOORLTZEYZOPMG-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.578984
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.902844
• LogD (pH = 7.4): -3.02144
• Log P: 0.11863713
• 摩尔折射率: 98.8436 cm^3
• 极化性: 38.788353 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 3
• Log P: 2.98
• LOG S: -3.67
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5