(3aS,6aS)-2-(dimethylcarbamoyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 624487
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)CN1Cc2c(CC1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O4/c1-22(2)20(29)25-11-17-10-24(13-21(17,14-25)19(27)28)18(26)12-23-8-7-15-5-3-4-6-16(15)9-23/h3-6,17H,7-14H2,1-2H3,(H,27,28)/t17-,21-/m0/s1
• InChIKey: YILDHGSRLORJKN-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.915637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9624186
• LogD (pH = 7.4): -3.2980537
• Log P: -2.9729302
• 摩尔折射率: 108.0214 cm^3
• 极化性: 41.322807 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.49
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3