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

• ChemBase编号: 609816
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(ncc(CN2CCC3(CN(C(=O)CC3)C)CC2)cn1)N1CCCCC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C20H31N5O/c1-23-16-20(6-5-18(23)26)7-11-24(12-8-20)15-17-13-21-19(22-14-17)25-9-3-2-4-10-25/h13-14H,2-12,15-16H2,1H3
• InChIKey: XYSGTMLSKNUROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-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): -0.96629804
• LogD (pH = 7.4): 0.7992
• Log P: 1.5128716
• 摩尔折射率: 104.9437 cm^3
• 极化性: 39.688637 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3