(3aR,6aR)-2-{2-[4-(dimethylamino)phenyl]acetyl}-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 457677
• 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(C1)C(=O)Cc1ccc(N(C)C)cc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1ccc(cc1)N(C)C)C(=O)O
• InChI: InChI=1S/C20H29N3O4/c1-21(2)17-6-4-15(5-7-17)10-18(24)23-12-16-11-22(8-9-27-3)13-20(16,14-23)19(25)26/h4-7,16H,8-14H2,1-3H3,(H,25,26)/t16-,20-/m1/s1
• InChIKey: GATORQAGKZYXBW-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-{2-[4-(dimethylamino)phenyl]acetyl}-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-{2-[4-(dimethylamino)phenyl]acetyl}-5-(2-methoxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-{[4-(dimethylamino)phenyl]acetyl}-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3961034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2575006
• LogD (pH = 7.4): -2.1659753
• Log P: -2.1653838
• 摩尔折射率: 104.1229 cm^3
• 极化性: 39.751163 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: 1.17
• LOG S: -2.94
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7