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

• ChemBase编号: 616339
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)O)ccc3)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H23N3O3S/c1-3-20-19-21-12(2)16(26-19)17(23)22-8-7-14(11-22)9-13-5-4-6-15(10-13)18(24)25/h4-6,10,14H,3,7-9,11H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: AERNHOFFYVBCMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0500507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2477174
• LogD (pH = 7.4): -0.41840327
• Log P: 2.6230218
• 摩尔折射率: 102.8943 cm^3
• 极化性: 37.97363 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.57
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6