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

• ChemBase编号: 364448
• 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)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: Cc1scc(n1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H20N2O2S/c1-11-5-3-4-6-14(11)15-8-19(9-16(15)17(20)21)7-13-10-22-12(2)18-13/h3-6,10,15-16H,7-9H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: SKTATEMDTSGYGC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8091588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14745
• LogD (pH = 7.4): -0.16379435
• Log P: -0.1431379
• 摩尔折射率: 86.9623 cm^3
• 极化性: 33.58157 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: 2.4
• LOG S: -5.63
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4