1,9-dimethyl-4-(quinoline-8-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 829777
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1c2ncccc2ccc1)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C20H26N4O/c1-22-11-8-20(9-12-22)15-24(14-13-23(20)2)19(25)17-7-3-5-16-6-4-10-21-18(16)17/h3-7,10H,8-9,11-15H2,1-2H3
• InChIKey: NIZMZDMDQAETKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6709335
• LogD (pH = 7.4): -0.3868779
• Log P: 1.2265873
• 摩尔折射率: 100.2419 cm^3
• 极化性: 39.819492 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.01
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1