1-methanesulfonyl-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 581173
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: S(=O)(=O)(N1C(C(=O)N(Cc2c(cncc2)C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)N(Cc1ccncc1C)C
• InChI: InChI=1S/C14H21N3O3S/c1-11-9-15-7-6-12(11)10-16(2)14(18)13-5-4-8-17(13)21(3,19)20/h6-7,9,13H,4-5,8,10H2,1-3H3
• InChIKey: KHFWDGMJTLBCFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-methanesulfonyl-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1-(methylsulfonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 18.582853
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60712814
• LogD (pH = 7.4): -0.33688524
• Log P: -0.33152872
• 摩尔折射率: 80.3437 cm^3
• 极化性: 31.759205 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: -0.33
• LOG S: -1.2
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3