3-(2,8-dimethylquinoline-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 400360
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(C(=O)N2CCC3(CC2)CCC(=O)NCC3)c(nc2c(c1)cccc2C)C
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-4-3-5-17-14-18(16(2)24-20(15)17)21(27)25-12-9-22(10-13-25)7-6-19(26)23-11-8-22/h3-5,14H,6-13H2,1-2H3,(H,23,26)
• InChIKey: QWYSCKYCBDKVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,8-dimethylquinoline-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(2,8-dimethylquinoline-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(2,8-dimethylquinolin-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.249767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0114536
• LogD (pH = 7.4): 2.0230627
• Log P: 2.023213
• 摩尔折射率: 105.5042 cm^3
• 极化性: 41.475147 Å^3
• 极化表面积: 62.3 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: 1.28
• LOG S: -2.96
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1