N,N-dimethyl-5-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 316125
• 分子式: C17H21N3O2S3
• 平均质量: 395.56254
• 单一同位素质量: 395.07958993
• SMILES: c1(sc(C2N(C(=O)CSc3nc(cs3)C)CCC2)cc1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N(C)C)CSc1scc(n1)C
• InChI: InChI=1S/C17H21N3O2S3/c1-11-9-23-17(18-11)24-10-15(21)20-8-4-5-12(20)13-6-7-14(25-13)16(22)19(2)3/h6-7,9,12H,4-5,8,10H2,1-3H3
• InChIKey: NYBUDFPEGFOUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 18.671131
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4162457
• LogD (pH = 7.4): 2.4162853
• Log P: 2.4162858
• 摩尔折射率: 103.3075 cm^3
• 极化性: 39.32181 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.18
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5