1,4-dimethyl-9-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 394992
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(C(=O)N2CCC3(N(CCN(C3)C)C)CC2)c2NCCCc2ccc1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)c1cccc2c1NCCC2)C
• InChI: InChI=1S/C20H30N4O/c1-22-13-14-23(2)20(15-22)8-11-24(12-9-20)19(25)17-7-3-5-16-6-4-10-21-18(16)17/h3,5,7,21H,4,6,8-15H2,1-2H3
• InChIKey: DMIALNOGJCBDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.35369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5213953
• LogD (pH = 7.4): 0.083856955
• Log P: 1.676168
• 摩尔折射率: 104.425 cm^3
• 极化性: 39.03129 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 1
• 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: -3.11
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 1