N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methanesulfonylpyrrolidine-2-carboxamide

• ChemBase编号: 344170
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1C(C(=O)NCc2c3[nH]c(c(c3cc(c2)C)C)CC)CCC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCCN1S(=O)(=O)C)C
• InChI: InChI=1S/C19H27N3O3S/c1-5-16-13(3)15-10-12(2)9-14(18(15)21-16)11-20-19(23)17-7-6-8-22(17)26(4,24)25/h9-10,17,21H,5-8,11H2,1-4H3,(H,20,23)
• InChIKey: DFRFNRIBKMOUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methanesulfonylpyrrolidine-2-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methanesulfonylpyrrolidine-2-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(methylsulfonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.247121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9967347
• LogD (pH = 7.4): 1.9967347
• Log P: 1.9967347
• 摩尔折射率: 103.4053 cm^3
• 极化性: 41.33438 Å^3
• 极化表面积: 82.27 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: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.87
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4