2-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 665511
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1c(C(=O)O)cccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-11(2)15-9-19(10-16(15)18-12(3)20)8-13-6-4-5-7-14(13)17(21)22/h4-7,11,15-16H,8-10H2,1-3H3,(H,18,20)(H,21,22)/t15-,16+/m0/s1
• InChIKey: OVSSZFNAHAQBSX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]methyl}benzoic acid
• 别名: 2-{[(3S*,4R*)-3-(acetylamino)-4-isopropylpyrrolidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2087586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9783471
• LogD (pH = 7.4): -0.98409396
• Log P: -0.97730124
• 摩尔折射率: 85.3831 cm^3
• 极化性: 33.072887 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: 1.69
• LOG S: -2.86
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5