(3S,4R)-1-[(cyclohexylcarbamoyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 489851
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CC(=O)NC1CCCCC1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F)NC1CCCCC1
• InChI: InChI=1S/C19H25FN2O3/c20-14-6-4-5-13(9-14)16-10-22(11-17(16)19(24)25)12-18(23)21-15-7-2-1-3-8-15/h4-6,9,15-17H,1-3,7-8,10-12H2,(H,21,23)(H,24,25)/t16-,17+/m0/s1
• InChIKey: CRWRPKFRMGDMAV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(cyclohexylcarbamoyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(cyclohexylcarbamoyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[2-(cyclohexylamino)-2-oxoethyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3237593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3748977
• LogD (pH = 7.4): -0.5553751
• Log P: -0.37795138
• 摩尔折射率: 92.2157 cm^3
• 极化性: 35.751762 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.54
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5