(3aS,6aS)-2-{[4-(2-fluorophenyl)phenyl]methyl}-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 562069
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(c3c(F)cccc3)cc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)c1ccccc1F)C(=O)O
• InChI: InChI=1S/C22H25FN2O3/c23-20-4-2-1-3-19(20)17-7-5-16(6-8-17)11-25-13-18-12-24(9-10-26)14-22(18,15-25)21(27)28/h1-8,18,26H,9-15H2,(H,27,28)/t18-,22-/m1/s1
• InChIKey: IMAZCDMEDHBBSN-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{[4-(2-fluorophenyl)phenyl]methyl}-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{[4-(2-fluorophenyl)phenyl]methyl}-5-(2-hydroxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(2'-fluorobiphenyl-4-yl)methyl]-5-(2-hydroxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.850865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6572723
• LogD (pH = 7.4): -0.9470057
• Log P: -0.49807256
• 摩尔折射率: 105.9152 cm^3
• 极化性: 42.06094 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.68
• LOG S: -7.22
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6