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

• ChemBase编号: 565432
• 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(C1)C(=O)c1cc(F)ccc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C19H23FN2O3/c20-16-6-2-5-14(7-16)17(23)22-10-15-9-21(8-13-3-1-4-13)11-19(15,12-22)18(24)25/h2,5-7,13,15H,1,3-4,8-12H2,(H,24,25)/t15-,19-/m1/s1
• InChIKey: MLBDJHWYUKONOU-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2390606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83679533
• LogD (pH = 7.4): -0.83530414
• Log P: -0.83506435
• 摩尔折射率: 91.3588 cm^3
• 极化性: 34.82779 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: 2.03
• LOG S: -3.46
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4