9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 755177
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(nc(cc1N1CCC2(CN(C(=O)CC2)CCCOC)CC1)C)N(C)C
• Canonical SMILES: COCCCN1CC2(CCN(CC2)c2cc(C)nc(n2)N(C)C)CCC1=O
• InChI: InChI=1S/C20H33N5O2/c1-16-14-17(22-19(21-16)23(2)3)24-11-8-20(9-12-24)7-6-18(26)25(15-20)10-5-13-27-4/h14H,5-13,15H2,1-4H3
• InChIKey: ZEJOPMQVHGDEMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(3-methoxypropyl)-2,9-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): -0.19102515
• LogD (pH = 7.4): 1.087249
• Log P: 1.5679644
• 摩尔折射率: 109.5015 cm^3
• 极化性: 40.65615 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.99
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6