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

• ChemBase编号: 838312
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(F)cccc3)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccccc1F)CC1CCC1
• InChI: InChI=1S/C19H23FN2O3/c20-16-7-2-1-6-15(16)17(23)22-10-14-9-21(8-13-4-3-5-13)11-19(14,12-22)18(24)25/h1-2,6-7,13-14H,3-5,8-12H2,(H,24,25)/t14-,19-/m1/s1
• InChIKey: YXLQKEASFVIQAR-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2545784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83685714
• LogD (pH = 7.4): -0.83532953
• Log P: -0.8350703
• 摩尔折射率: 91.3588 cm^3
• 极化性: 34.82921 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.92
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4