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

• ChemBase编号: 387882
• 分子式: C19H23FN2O5
• 平均质量: 378.3947232
• 单一同位素质量: 378.15910007
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCC(=O)c1ccc(cc1)F)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCC(=O)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H23FN2O5/c20-15-3-1-13(2-4-15)16(24)5-6-17(25)22-10-14-9-21(7-8-23)11-19(14,12-22)18(26)27/h1-4,14,23H,5-12H2,(H,26,27)/t14-,19-/m1/s1
• InChIKey: FFIBTARRWIZWTR-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.960234
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0238388
• LogD (pH = 7.4): -3.0485034
• Log P: -3.0238652
• 摩尔折射率: 95.148 cm^3
• 极化性: 36.5247 Å^3
• 极化表面积: 98.15 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: 1.07
• LOG S: -2.87
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7