9-[4-(dimethylamino)pyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 522997
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)nccc1N(C)C
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1nccc(n1)N(C)C
• InChI: InChI=1S/C20H31N5O2/c1-23(2)17-6-10-21-19(22-17)24-11-8-20(9-12-24)7-5-18(26)25(15-20)14-16-4-3-13-27-16/h6,10,16H,3-5,7-9,11-15H2,1-2H3
• InChIKey: LSSAAQIWWDBBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(dimethylamino)pyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(dimethylamino)pyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(dimethylamino)pyrimidin-2-yl]-2-(tetrahydrofuran-2-ylmethyl)-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): 0.6523958
• LogD (pH = 7.4): 1.7077183
• Log P: 1.8421991
• 摩尔折射率: 107.2558 cm^3
• 极化性: 40.01036 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.79
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4