N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 757155
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(c1cc2c(NCCC2)cc1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1ccc2c(c1)CCCN2)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H26N2O3/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/h3-4,12,16,20H,1-2,5-11,13H2,(H,21,22)
• InChIKey: YXSKCQYPBMHKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,2,3,4-tetrahydroquinoline-6-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.869836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8404101
• LogD (pH = 7.4): 0.8508042
• Log P: 0.8509384
• 摩尔折射率: 94.9781 cm^3
• 极化性: 35.527287 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.97
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 2