N-[(3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 674094
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H27N3O3S/c1-5-6-15-10-22(11-18(15)21-26(4,24)25)19(23)14-7-8-17-16(9-14)12(2)13(3)20-17/h7-9,15,18,20-21H,5-6,10-11H2,1-4H3/t15-,18-/m1/s1
• InChIKey: DQPBCTMHDKCHJM-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.533002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9165436
• LogD (pH = 7.4): 1.9162642
• Log P: 1.9165473
• 摩尔折射率: 103.3868 cm^3
• 极化性: 41.200794 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: 1.77
• LOG S: -3.46
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4