(3aS,6aS)-2-(dimethylcarbamoyl)-5-(4-phenoxybutyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 406416
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)CCCCOc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCCCOc1ccccc1)C(=O)O)N(C)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)19(26)23-13-16-12-22(14-20(16,15-23)18(24)25)10-6-7-11-27-17-8-4-3-5-9-17/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: JJPWCLFXEABLGJ-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-(4-phenoxybutyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-(4-phenoxybutyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-(4-phenoxybutyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3598197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7240764
• LogD (pH = 7.4): -1.7226629
• Log P: -1.7220094
• 摩尔折射率: 102.4612 cm^3
• 极化性: 39.735443 Å^3
• 极化表面积: 73.32 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: 1
• Log P: 2.7
• LOG S: -4.24
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7