1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 350686
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)Cc2cnccc2)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-2-26-18-22(21-8-4-3-5-9-21)16-24(19-26)10-13-27(14-11-24)23(28)15-20-7-6-12-25-17-20/h3-9,12,17,22H,2,10-11,13-16,18-19H2,1H3
• InChIKey: GEVAXIWLCJJURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(pyridin-3-yl)ethanone
• 别名: 2-ethyl-4-phenyl-9-(3-pyridinylacetyl)-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7637817
• LogD (pH = 7.4): 0.5205737
• Log P: 2.7257595
• 摩尔折射率: 113.6761 cm^3
• 极化性: 44.184185 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.32
• LOG S: -3.49
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4