9-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 354014
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)ncc(c1N(C)C)C
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C21H33N5O2/c1-16-13-22-20(23-19(16)24(2)3)25-10-8-21(9-11-25)7-6-18(27)26(15-21)14-17-5-4-12-28-17/h13,17H,4-12,14-15H2,1-3H3
• InChIKey: PAZQKXJUMFRBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(dimethylamino)-5-methylpyrimidin-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): 1.2781354
• LogD (pH = 7.4): 2.2688575
• Log P: 2.3556204
• 摩尔折射率: 112.297 cm^3
• 极化性: 41.772232 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: 2.65
• LOG S: -4.29
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4