(3aS,6aS)-2-cyclohexyl-5-[2-(4-hydroxyphenyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 613140
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)CCc1ccc(cc1)O)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CCN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C21H30N2O3/c24-19-8-6-16(7-9-19)10-11-22-12-17-13-23(18-4-2-1-3-5-18)15-21(17,14-22)20(25)26/h6-9,17-18,24H,1-5,10-15H2,(H,25,26)/t17-,21-/m0/s1
• InChIKey: LFKBEDCIDXODDB-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8891704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.417187
• LogD (pH = 7.4): -0.6435123
• Log P: 0.13508748
• 摩尔折射率: 102.0204 cm^3
• 极化性: 39.854565 Å^3
• 极化表面积: 64.01 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: 3.47
• LOG S: -6.27
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5