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

• ChemBase编号: 778552
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: [C@]12([C@@H](CN(C1)C1CCN(CC1)CCc1ccccc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C1CCN(CC1)CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H33N3O3/c26-13-12-24-14-19-15-25(17-22(19,16-24)21(27)28)20-7-10-23(11-8-20)9-6-18-4-2-1-3-5-18/h1-5,19-20,26H,6-17H2,(H,27,28)/t19-,22-/m1/s1
• InChIKey: GENGFZNXKGKMNQ-DENIHFKCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7832603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.278629
• LogD (pH = 7.4): -2.9228206
• Log P: -1.9438617
• 摩尔折射率: 110.7687 cm^3
• 极化性: 43.239693 Å^3
• 极化表面积: 67.25 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: 6
• 质子供体: 2
• Log P: 2.47
• LOG S: -6.21
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7