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

• ChemBase编号: 749813
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1CN(C(=O)C1)CCOC)C
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H27N3O3/c1-12-7-15(19-17(8-12)13(2)14(3)22-19)10-21-20(25)16-9-18(24)23(11-16)5-6-26-4/h7-8,16,22H,5-6,9-11H2,1-4H3,(H,21,25)
• InChIKey: BOLQKCMDYSOLDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.730948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4421159
• LogD (pH = 7.4): 1.4421159
• Log P: 1.4421159
• 摩尔折射率: 101.9341 cm^3
• 极化性: 39.76731 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.69
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5