4-[(1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 524644
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(n(ccn1)C)SCC(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CSc1nccn1C
• InChI: InChI=1S/C18H21N3O3S/c1-20-9-7-19-18(20)25-12-16(22)21-8-6-14(11-21)10-13-2-4-15(5-3-13)17(23)24/h2-5,7,9,14H,6,8,10-12H2,1H3,(H,23,24)
• InChIKey: TXQZEQDAYAWCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(1-{2-[(1-methylimidazol-2-yl)sulfanyl]acetyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 4-[(1-{[(1-methyl-1H-imidazol-2-yl)thio]acetyl}pyrrolidin-3-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0372114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8171506
• LogD (pH = 7.4): -0.766214
• Log P: 1.0694305
• 摩尔折射率: 97.9543 cm^3
• 极化性: 37.28161 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 2.87
• LOG S: -4.27
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6