(3S,4R)-4-(4-fluorophenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 626820
• 分子式: C18H19FN2O3S
• 平均质量: 362.4184632
• 单一同位素质量: 362.1100417
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(ncs1)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H19FN2O3S/c1-11-16(25-10-20-11)6-7-17(22)21-8-14(15(9-21)18(23)24)12-2-4-13(19)5-3-12/h2-5,10,14-15H,6-9H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: QDWLVRCVZWCVEU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.403135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90154696
• LogD (pH = 7.4): -0.8521862
• Log P: 1.9347233
• 摩尔折射率: 91.7301 cm^3
• 极化性: 34.94737 Å^3
• 极化表面积: 70.5 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: 2.18
• LOG S: -3.7
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5