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

• ChemBase编号: 749653
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: c1(sc(nc1CC)C)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CCc1nc(sc1CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O)C
• InChI: InChI=1S/C15H24N2O2S/c1-5-13-14(20-10(4)16-13)8-17-6-11(9(2)3)12(7-17)15(18)19/h9,11-12H,5-8H2,1-4H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: UUXLNUQJYMTRFG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.7

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.0197086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19968806
• LogD (pH = 7.4): -0.18905665
• Log P: -0.1886897
• 摩尔折射率: 80.5004 cm^3
• 极化性: 31.362108 Å^3
• 极化表面积: 53.43 Å^2