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

• ChemBase编号: 520250
• 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)CCCOCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCCOCc1ccccc1)C(=O)O)N(C)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)19(26)23-12-17-11-22(14-20(17,15-23)18(24)25)9-6-10-27-13-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-15H2,1-2H3,(H,24,25)/t17-,20-/m0/s1
• InChIKey: IFCJTQKRZOKLQW-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4073675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2081816
• LogD (pH = 7.4): -2.2067535
• Log P: -2.2059348
• 摩尔折射率: 102.9205 cm^3
• 极化性: 39.7457 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: 2.33
• LOG S: -3.93
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7