3-[(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 536733
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: N1(C(=O)CSc2nc(cs2)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CSc1scc(n1)C
• InChI: InChI=1S/C18H21N3O2S2/c1-12-10-24-18(20-12)25-11-16(22)21-6-5-14(9-21)7-13-3-2-4-15(8-13)17(19)23/h2-4,8,10,14H,5-7,9,11H2,1H3,(H2,19,23)
• InChIKey: CSWWEANLRKDGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}pyrrolidin-3-yl)methyl]benzamide
• 别名: 3-[(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}pyrrolidin-3-yl)methyl]benzamide

理论计算性质

Provided by Chembridge

• Log P: 2.89
• LOG S: -4.41
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 101.7249 cm^3
• 极化性: 38.75902 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.491253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0826774
• LogD (pH = 7.4): 2.0827177
• Log P: 2.0827181