4,6-dimethyl-3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 444146
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C24H31N3O2/c1-17-6-4-7-20(12-17)14-26-10-5-8-24(15-26)9-11-27(16-24)23(29)21-18(2)13-19(3)25-22(21)28/h4,6-7,12-13H,5,8-11,14-16H2,1-3H3,(H,25,28)
• InChIKey: JKUIHRMUASKPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.038661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7580571
• LogD (pH = 7.4): 0.80218494
• Log P: 2.393673
• 摩尔折射率: 118.2717 cm^3
• 极化性: 44.67489 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.8
• LOG S: -5.24
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3