(3S,4R)-4-(2-methylphenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 426519
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H25N3O2S/c1-14-6-2-3-7-16(14)17-12-22(13-18(17)19(24)25)11-15-10-21-20(26-15)23-8-4-5-9-23/h2-3,6-7,10,17-18H,4-5,8-9,11-13H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: JYQVEUFESYPXEH-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6015682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9665386
• LogD (pH = 7.4): 0.9677184
• Log P: 0.9696398
• 摩尔折射率: 104.2708 cm^3
• 极化性: 39.59519 Å^3
• 极化表面积: 56.67 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: 2.05
• LOG S: -5.73
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5