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

• ChemBase编号: 332075
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1sc(nc1CC)C)c1ncccc1)C(=O)O
• Canonical SMILES: CCc1nc(sc1CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C17H21N3O2S/c1-3-14-16(23-11(2)19-14)10-20-8-12(13(9-20)17(21)22)15-6-4-5-7-18-15/h4-7,12-13H,3,8-10H2,1-2H3,(H,21,22)/t12-,13-/m1/s1
• InChIKey: FUKTYSZWQCBURH-CHWSQXEVSA-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-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7325828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8014628
• LogD (pH = 7.4): -0.7987848
• Log P: -0.79671514
• 摩尔折射率: 88.814 cm^3
• 极化性: 34.533432 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.62
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5