5-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 534599
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1ccc(=O)[nH]c1)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-2-25-16-20(18-6-4-3-5-7-18)14-23(17-25)10-12-26(13-11-23)22(28)19-8-9-21(27)24-15-19/h3-9,15,20H,2,10-14,16-17H2,1H3,(H,24,27)
• InChIKey: CKAZWJAEKSFKNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1H-pyridin-2-one
• 别名: 5-[(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.632015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6237464
• LogD (pH = 7.4): -0.4179106
• Log P: 1.5467317
• 摩尔折射率: 112.5119 cm^3
• 极化性: 42.833668 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: 1.89
• LOG S: -3.58
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3