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

• ChemBase编号: 682288
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1)C
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C23H29N3O2/c1-17-13-24-20(18(2)22(17)28)15-25-10-8-23(9-11-25)12-21(27)26(16-23)14-19-6-4-3-5-7-19/h3-7,13H,8-12,14-16H2,1-2H3,(H,24,28)
• InChIKey: FLLIJGVHUFKLHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.837925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15909758
• LogD (pH = 7.4): 1.5656841
• Log P: 2.0932097
• 摩尔折射率: 112.5939 cm^3
• 极化性: 42.90965 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.08
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4