N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 397668
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC2CCCCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-14-7-8-19-17(9-14)18(11-20(26)24-19)22(28)23-16-10-21(27)25(13-16)12-15-5-3-2-4-6-15/h7-9,11,15-16H,2-6,10,12-13H2,1H3,(H,23,28)(H,24,26)
• InChIKey: DNDKHPRCBWNKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.620157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3763149
• LogD (pH = 7.4): 2.376315
• Log P: 2.3763154
• 摩尔折射率: 108.8843 cm^3
• 极化性: 40.974087 Å^3
• 极化表面积: 78.51 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: 2.35
• LOG S: -3.99
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4