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

• ChemBase编号: 407653
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: [C@@]12([C@H](CN(C(=O)Nc3ccc(C(F)(F)F)cc3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Nc1ccc(cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H18F3N3O3/c1-21-6-11-7-22(9-15(11,8-21)13(23)24)14(25)20-12-4-2-10(3-5-12)16(17,18)19/h2-5,11H,6-9H2,1H3,(H,20,25)(H,23,24)/t11-,15-/m0/s1
• InChIKey: HXFLRNUHSZHGQT-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0864208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2722683
• LogD (pH = 7.4): -1.2748631
• Log P: -1.2714294
• 摩尔折射率: 85.0344 cm^3
• 极化性: 31.084194 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.67
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2