9-(4-methoxyquinoline-2-carbonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 537558
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(nc2c(c(c1)OC)cccc2)C(=O)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: COc1cc(nc2c1cccc2)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C21H25N3O3/c1-23-14-21(8-7-19(23)25)9-11-24(12-10-21)20(26)17-13-18(27-2)15-5-3-4-6-16(15)22-17/h3-6,13H,7-12,14H2,1-2H3
• InChIKey: DNPSIBODIYITFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methoxyquinoline-2-carbonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-methoxyquinoline-2-carbonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methoxyquinolin-2-yl)carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.541497
• LogD (pH = 7.4): 1.5416138
• Log P: 1.5416152
• 摩尔折射率: 102.1044 cm^3
• 极化性: 40.46377 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.44
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2