1-methanesulfonyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 506245
• 分子式: C13H20N2O3S2
• 平均质量: 316.4395
• 单一同位素质量: 316.09153451
• SMILES: S(=O)(=O)(N1C(C(=O)N(Cc2c(ccs2)C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)N(Cc1sccc1C)C
• InChI: InChI=1S/C13H20N2O3S2/c1-10-6-8-19-12(10)9-14(2)13(16)11-5-4-7-15(11)20(3,17)18/h6,8,11H,4-5,7,9H2,1-3H3
• InChIKey: BXMNGVJLDRZZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-methanesulfonyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-methyl-1-(methylsulfonyl)-N-[(3-methyl-2-thienyl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 18.574602
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79902506
• LogD (pH = 7.4): 0.79902506
• Log P: 0.79902506
• 摩尔折射率: 79.3905 cm^3
• 极化性: 31.340046 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.23
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3