2-ethyl-9-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 720217
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(ncc(CN2CCC3(CN(C(=O)CC3)CC)CC2)cn1)N1CCCCC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cnc(nc2)N2CCCCC2)CCC1=O
• InChI: InChI=1S/C21H33N5O/c1-2-25-17-21(7-6-19(25)27)8-12-24(13-9-21)16-18-14-22-20(23-15-18)26-10-4-3-5-11-26/h14-15H,2-13,16-17H2,1H3
• InChIKey: QNIUOMSSHFFGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.60949004
• LogD (pH = 7.4): 1.156008
• Log P: 1.8696796
• 摩尔折射率: 109.6923 cm^3
• 极化性: 41.52957 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4