1-methanesulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 448877
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(N1C(C(=O)NCc2c3[nH]c(c(c3cc(c2)C)C)C)CCC1)C
• Canonical SMILES: Cc1cc(CNC(=O)C2CCCN2S(=O)(=O)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H25N3O3S/c1-11-8-14(17-15(9-11)12(2)13(3)20-17)10-19-18(22)16-6-5-7-21(16)25(4,23)24/h8-9,16,20H,5-7,10H2,1-4H3,(H,19,22)
• InChIKey: ZFBZDSDWBSTVMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4742123
• LogD (pH = 7.4): 1.4742123
• Log P: 1.4742123
• 摩尔折射率: 98.8813 cm^3
• 极化性: 39.494385 Å^3
• 极化表面积: 82.27 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: 2
• Log P: 1.72
• LOG S: -3.32
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3