4-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 365423
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(N(CCN(C1)Cc1nc3c(OC)cccc3cc1)C)CCC(=O)NCC2
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C21H28N4O2/c1-24-12-13-25(15-21(24)9-8-19(26)22-11-10-21)14-17-7-6-16-4-3-5-18(27-2)20(16)23-17/h3-7H,8-15H2,1-2H3,(H,22,26)
• InChIKey: HWDPUOUOHUJYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.61885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0057602
• LogD (pH = 7.4): -0.36337212
• Log P: 1.1355788
• 摩尔折射率: 105.2272 cm^3
• 极化性: 42.536243 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.07
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3