2-ethyl-8-{[3-(pyridin-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 679407
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(c3ncccc3)ccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C22H27N3O/c1-2-25-17-22(15-21(25)26)9-12-24(13-10-22)16-18-6-5-7-19(14-18)20-8-3-4-11-23-20/h3-8,11,14H,2,9-10,12-13,15-17H2,1H3
• InChIKey: YAOAEJJNSCPQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{[3-(pyridin-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-{[3-(pyridin-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[3-(2-pyridinyl)benzyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6776452
• LogD (pH = 7.4): 0.9556053
• Log P: 2.5268285
• 摩尔折射率: 104.5177 cm^3
• 极化性: 41.965816 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: 2.67
• LOG S: -4.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4