(3S,4R)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 586194
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1c(ncs1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1scnc1C
• InChI: InChI=1S/C17H20N2O2S/c1-11-5-3-4-6-13(11)14-7-19(8-15(14)17(20)21)9-16-12(2)18-10-22-16/h3-6,10,14-15H,7-9H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: UNOVYBGANASGOL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8146992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.103069596
• LogD (pH = 7.4): -0.097624555
• Log P: -0.09666242
• 摩尔折射率: 87.4194 cm^3
• 极化性: 33.580982 Å^3
• 极化表面积: 53.43 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: 2.2
• LOG S: -5.46
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4