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

• ChemBase编号: 440291
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2(NC(=O)C(C2)c2ccccc2)CC1)C
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-13-23-19(16(2)20(15)26)14-25-10-8-22(9-11-25)12-18(21(27)24-22)17-6-4-3-5-7-17/h3-7,13,18H,8-12,14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: JZAILTCKBQPIFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.689838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28481728
• LogD (pH = 7.4): 1.3839165
• Log P: 1.7863482
• 摩尔折射率: 107.7002 cm^3
• 极化性: 41.067074 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.36
• LOG S: -3.03
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3