9-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 402845
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C22H35N5O2/c1-16-17(2)23-21(25(3)4)24-20(16)26-11-9-22(10-12-26)8-7-19(28)27(15-22)14-18-6-5-13-29-18/h18H,5-15H2,1-4H3
• InChIKey: KYAMKIOVVDJMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-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): 0.82695395
• LogD (pH = 7.4): 2.1525862
• Log P: 2.4869907
• 摩尔折射率: 116.8885 cm^3
• 极化性: 43.5332 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: 2.64
• LOG S: -4.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4