(3ar,6ar)-N-[2-(3,5-dimethoxyphenyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 742962
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: [C@]12(C(=O)NCCc3cc(cc(c3)OC)OC)[C@@H](CNC2)CNC1
• Canonical SMILES: COc1cc(CCNC(=O)[C@]23CNC[C@@H]3CNC2)cc(c1)OC
• InChI: InChI=1S/C17H25N3O3/c1-22-14-5-12(6-15(7-14)23-2)3-4-20-16(21)17-10-18-8-13(17)9-19-11-17/h5-7,13,18-19H,3-4,8-11H2,1-2H3,(H,20,21)/t13-,17-
• InChIKey: JDWYTYVXKXMNSI-WJYNOGRTSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-[2-(3,5-dimethoxyphenyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-[2-(3,5-dimethoxyphenyl)ethyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-[2-(3,5-dimethoxyphenyl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.429674
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.268944
• LogD (pH = 7.4): -4.43131
• Log P: -0.20453404
• 摩尔折射率: 88.0812 cm^3
• 极化性: 34.743484 Å^3
• 极化表面积: 71.62 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: 3
• Log P: 1.94
• LOG S: -3.19
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6