(3aR,6aR)-2-(cyclobutylmethyl)-5-(4,4,4-trifluorobutanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 533219
• 分子式: C16H23F3N2O3
• 平均质量: 348.3606296
• 单一同位素质量: 348.16607727
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCC(F)(F)F)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)CCC(F)(F)F
• InChI: InChI=1S/C16H23F3N2O3/c17-16(18,19)5-4-13(22)21-8-12-7-20(6-11-2-1-3-11)9-15(12,10-21)14(23)24/h11-12H,1-10H2,(H,23,24)/t12-,15-/m1/s1
• InChIKey: GCITWZQMFMIQSI-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6120565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5009619
• LogD (pH = 7.4): -1.4968066
• Log P: -1.49664
• 摩尔折射率: 80.4831 cm^3
• 极化性: 30.70463 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.66
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6