(3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 498606
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: [C@]12([C@@H](CN(C(=O)C3(c4ccccc4)CCCCC3)C1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1(CCCCC1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H30N2O4/c25-12-11-23-13-18-14-24(16-22(18,15-23)20(27)28)19(26)21(9-5-2-6-10-21)17-7-3-1-4-8-17/h1,3-4,7-8,18,25H,2,5-6,9-16H2,(H,27,28)/t18-,22-/m1/s1
• InChIKey: OFJOIRWUTDCMOP-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4531095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94528097
• LogD (pH = 7.4): -0.94739807
• Log P: -0.943228
• 摩尔折射率: 106.0194 cm^3
• 极化性: 41.4821 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.59
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5