3,5-dimethyl-2-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 615995
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2(N(CC(C2)c2ccccc2)C)CC1)C
• Canonical SMILES: CN1CC(CC21CCN(CC2)Cc1[nH]cc(c(=O)c1C)C)c1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-17-14-24-21(18(2)22(17)27)16-26-11-9-23(10-12-26)13-20(15-25(23)3)19-7-5-4-6-8-19/h4-8,14,20H,9-13,15-16H2,1-3H3,(H,24,27)
• InChIKey: GKXWDJCOBPOYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3,5-dimethyl-2-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-pyridin-4-one
• 别名: 3,5-dimethyl-2-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)methyl]-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1830177
• LogD (pH = 7.4): 0.4911052
• Log P: 2.783911
• 摩尔折射率: 112.8685 cm^3
• 极化性: 43.17934 Å^3
• 极化表面积: 35.58 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: 3.26
• LOG S: -3.64
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3