1-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 626253
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)Cn1ccccc1=O)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-24-16-20(19-7-3-2-4-8-19)15-23(18-24)10-13-25(14-11-23)22(28)17-26-12-6-5-9-21(26)27/h2-9,12,20H,10-11,13-18H2,1H3
• InChIKey: AEAUIYLDTDEZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)pyridin-2-one
• 别名: 1-[2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-oxoethyl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 16.294943
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6540577
• LogD (pH = 7.4): -0.2726195
• Log P: 1.694151
• 摩尔折射率: 112.7454 cm^3
• 极化性: 42.833668 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.96
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3