2-ethyl-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 587455
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(ncc(CN2CC3(CN(C(=O)CC3)CC)CCC2)cn1)N1CCOCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2cnc(nc2)N2CCOCC2)CCC1=O
• InChI: InChI=1S/C20H31N5O2/c1-2-24-16-20(6-4-18(24)26)5-3-7-23(15-20)14-17-12-21-19(22-13-17)25-8-10-27-11-9-25/h12-13H,2-11,14-16H2,1H3
• InChIKey: IKOHIOKXPXVDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4135098
• LogD (pH = 7.4): 0.3365168
• Log P: 0.9567204
• 摩尔折射率: 106.4708 cm^3
• 极化性: 40.391125 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4