1-methyl-8-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 445296
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)Cn1c(=O)cccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1)Cn1ccccc1=O
• InChI: InChI=1S/C22H25N3O3/c1-23-21(28)18(17-7-3-2-4-8-17)15-22(23)10-13-24(14-11-22)20(27)16-25-12-6-5-9-19(25)26/h2-9,12,18H,10-11,13-16H2,1H3
• InChIKey: JOQJVHYGBOGUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-8-[2-(2-oxopyridin-1-yl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-8-[(2-oxo-1(2H)-pyridinyl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.294008
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4401931
• LogD (pH = 7.4): 0.44019318
• Log P: 0.44019318
• 摩尔折射率: 107.8189 cm^3
• 极化性: 40.753075 Å^3
• 极化表面积: 60.93 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: 1.04
• LOG S: -2.85
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3