N-{1,9-dioxaspiro[5.5]undecan-4-yl}quinoline-6-carboxamide

• ChemBase编号: 581939
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1cc2c(nccc2)cc1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H22N2O3/c22-18(15-3-4-17-14(12-15)2-1-8-20-17)21-16-5-9-24-19(13-16)6-10-23-11-7-19/h1-4,8,12,16H,5-7,9-11,13H2,(H,21,22)
• InChIKey: YFCHIZJKUUPYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}quinoline-6-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}quinoline-6-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-ylquinoline-6-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.68
• 极化表面积: 60.45 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.183333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0379069
• LogD (pH = 7.4): 1.0511855
• Log P: 1.0513577
• 摩尔折射率: 90.795 cm^3
• 极化性: 36.273235 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 2