3-({1-[(3-methylthiophen-2-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 571463
• 分子式: C17H20N2O3S2
• 平均质量: 364.4823
• 单一同位素质量: 364.09153451
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C17H20N2O3S2/c1-12-6-8-23-17(12)24(21,22)19-7-5-14(11-19)9-13-3-2-4-15(10-13)16(18)20/h2-4,6,8,10,14H,5,7,9,11H2,1H3,(H2,18,20)
• InChIKey: ZKBRVWQDVPGVLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(3-methylthiophen-2-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-{[1-(3-methylthiophen-2-ylsulfonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(3-methyl-2-thienyl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6862707
• LogD (pH = 7.4): 2.6862712
• Log P: 2.6862712
• 摩尔折射率: 95.1032 cm^3
• 极化性: 36.985897 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.94
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 4