1,6-dimethyl-4-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 565336
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)23-8-7-15(11-23)10-21-20(25)17-12-22(4)18-6-5-14(3)9-16(18)19(17)24/h5-6,9,12-13,15H,7-8,10-11H2,1-4H3,(H,21,25)
• InChIKey: RGQQKSCFKAZQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-4-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-1,6-dimethyl-4-oxoquinoline-3-carboxamide
• 别名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.442463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0094684
• LogD (pH = 7.4): 0.61025345
• Log P: 2.1610382
• 摩尔折射率: 101.8246 cm^3
• 极化性: 38.25371 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.65
• LOG S: -3.1
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4