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

• ChemBase编号: 375430
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C(C)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2cnc(nc2)C(C)C)CCC1=O
• InChI: InChI=1S/C21H34N4O2/c1-17(2)20-22-13-18(14-23-20)15-24-10-7-21(8-11-24)6-5-19(26)25(16-21)9-4-12-27-3/h13-14,17H,4-12,15-16H2,1-3H3
• InChIKey: LFPOHCXDCDOSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-isopropylpyrimidin-5-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-isopropylpyrimidin-5-yl)methyl]-2-(3-methoxypropyl)-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): -0.86967844
• LogD (pH = 7.4): 0.903472
• Log P: 1.5942988
• 摩尔折射率: 108.1618 cm^3
• 极化性: 41.73476 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.6
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7