N-[(1,1-dioxo-1λ6-thian-4-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 481642
• 分子式: C15H22N2O3S2
• 平均质量: 342.47678
• 单一同位素质量: 342.10718457
• SMILES: S1(=O)(=O)CCC(CNC(=O)c2sc(cc2)C2NCCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H22N2O3S2/c18-15(17-10-11-5-8-22(19,20)9-6-11)14-4-3-13(21-14)12-2-1-7-16-12/h3-4,11-12,16H,1-2,5-10H2,(H,17,18)
• InChIKey: CAOWLUXOUKDLHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thian-4-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thian-4-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.951549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7467923
• LogD (pH = 7.4): -1.6085408
• Log P: 0.41744044
• 摩尔折射率: 87.8143 cm^3
• 极化性: 34.547916 Å^3
• 极化表面积: 75.27 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: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.46
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4