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

• ChemBase编号: 459961
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2sc(nc2C)C)C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H22N2O3S/c1-11-6-4-5-7-14(11)15-9-21(10-16(15)19(23)24)18(22)8-17-12(2)20-13(3)25-17/h4-7,15-16H,8-10H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: WTEPMZBXGRUZET-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6625514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1596686
• LogD (pH = 7.4): -0.6124201
• Log P: 1.9278307
• 摩尔折射率: 96.2406 cm^3
• 极化性: 36.892067 Å^3
• 极化表面积: 70.5 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: 2.73
• LOG S: -4.14
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4