(3S,4S)-4-cyclopropyl-1-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 844524
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CC(=O)NCCc1ccc(F)cc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O3/c19-14-5-1-12(2-6-14)7-8-20-17(22)11-21-9-15(13-3-4-13)16(10-21)18(23)24/h1-2,5-6,13,15-16H,3-4,7-11H2,(H,20,22)(H,23,24)/t15-,16+/m0/s1
• InChIKey: BMOUJOWFYGQGHR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(2-{[2-(4-fluorophenyl)ethyl]amino}-2-oxoethyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.488696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0706884
• LogD (pH = 7.4): -1.0837803
• Log P: -1.0687653
• 摩尔折射率: 87.8215 cm^3
• 极化性: 33.920105 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.83
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7