8-[(6-ethoxyquinolin-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 727918
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN1CCC2(OCC(C2)O)CC1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCC2(CC1)OCC(C2)O
• InChI: InChI=1S/C20H26N2O3/c1-2-24-18-5-6-19-15(11-18)3-4-16(21-19)13-22-9-7-20(8-10-22)12-17(23)14-25-20/h3-6,11,17,23H,2,7-10,12-14H2,1H3
• InChIKey: RARXJNAWZLPOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-ethoxyquinolin-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-[(6-ethoxyquinolin-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[(6-ethoxyquinolin-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9494868
• LogD (pH = 7.4): 0.8126337
• Log P: 1.4959605
• 摩尔折射率: 96.4356 cm^3
• 极化性: 39.25811 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.58
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4