(3aS,6aS)-2-[(4-fluoro-3-methylphenyl)methyl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 707342
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: [C@]12([C@@H](CN(C1)Cc1cc(c(cc1)F)C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(c(c1)C)F)C(=O)O
• InChI: InChI=1S/C18H25FN2O3/c1-13-7-14(3-4-16(13)19)8-21-10-15-9-20(5-6-24-2)11-18(15,12-21)17(22)23/h3-4,7,15H,5-6,8-12H2,1-2H3,(H,22,23)/t15-,18-/m1/s1
• InChIKey: KTMBOQVEYKEYQC-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.802182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8512037
• LogD (pH = 7.4): -1.2544504
• Log P: -0.9898767
• 摩尔折射率: 90.5714 cm^3
• 极化性: 34.83368 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.94
• LOG S: -5.38
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6