N-[(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 598279
• 分子式: C15H26N2O2S2
• 平均质量: 330.50914
• 单一同位素质量: 330.14357008
• SMILES: S(=O)(=O)(NCC1CN(Cc2sc(cc2)CC(C)C)CC1)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCC(C1)CNS(=O)(=O)C)C
• InChI: InChI=1S/C15H26N2O2S2/c1-12(2)8-14-4-5-15(20-14)11-17-7-6-13(10-17)9-16-21(3,18)19/h4-5,12-13,16H,6-11H2,1-3H3
• InChIKey: PBXXEYLLHYELSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: N-[(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• 别名: N-({1-[(5-isobutyl-2-thienyl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.297066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.611258
• LogD (pH = 7.4): 1.1459187
• Log P: 2.2321932
• 摩尔折射率: 88.7653 cm^3
• 极化性: 35.274265 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.7
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6