2-methyl-9-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 400554
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C22H27N3O3/c1-16-13-19(26)17-5-3-4-6-18(17)25(16)14-21(28)24-11-9-22(10-12-24)8-7-20(27)23(2)15-22/h3-6,13H,7-12,14-15H2,1-2H3
• InChIKey: XCWKARIPZAVELK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(2-methyl-4-oxoquinolin-1(4H)-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.979025
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99087
• LogD (pH = 7.4): 0.9908712
• Log P: 0.99087125
• 摩尔折射率: 109.9349 cm^3
• 极化性: 40.97687 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.41
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2