3-({1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 551348
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H24N2O3S/c1-12(2)18-21-13(3)17(26-18)19(23)22-8-7-15(11-22)9-14-5-4-6-16(10-14)20(24)25/h4-6,10,12,15H,7-9,11H2,1-3H3,(H,24,25)
• InChIKey: XZOFCSJZSPAFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-{[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-({1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.046341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1005325
• LogD (pH = 7.4): 0.43431103
• Log P: 3.5671532
• 摩尔折射率: 102.1207 cm^3
• 极化性: 38.581066 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: 2.81
• LOG S: -4.32
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5