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

• ChemBase编号: 431702
• 分子式: C18H24FN3O4
• 平均质量: 365.3992632
• 单一同位素质量: 365.17508448
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1c(ccc(c1)OC)F)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O)F
• InChI: InChI=1S/C18H24FN3O4/c1-20(2)17(25)22-9-13-8-21(10-18(13,11-22)16(23)24)7-12-6-14(26-3)4-5-15(12)19/h4-6,13H,7-11H2,1-3H3,(H,23,24)/t13-,18-/m0/s1
• InChIKey: IEOXKANWQBNJJN-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1381676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2288785
• LogD (pH = 7.4): -2.2723494
• Log P: -2.2291389
• 摩尔折射率: 93.6912 cm^3
• 极化性: 35.793304 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.22
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4