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

• ChemBase编号: 577195
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1nc(sc1)CC)C(=O)O
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H22N2O2S/c1-3-17-19-13(11-23-17)8-20-9-15(16(10-20)18(21)22)14-7-5-4-6-12(14)2/h4-7,11,15-16H,3,8-10H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: XLNRRTXPWQNGKQ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.711279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5529237
• LogD (pH = 7.4): 0.5320012
• Log P: 0.55614597
• 摩尔折射率: 91.5892 cm^3
• 极化性: 35.42022 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.94
• LOG S: -6.19
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5