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

• ChemBase编号: 736998
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(ncn1)N(C)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C20H31N5O2/c1-23(2)17-12-18(22-15-21-17)24-9-7-20(8-10-24)6-5-19(26)25(14-20)13-16-4-3-11-27-16/h12,15-16H,3-11,13-14H2,1-2H3
• InChIKey: OZGYIOZJYJYOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-(dimethylamino)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[6-(dimethylamino)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[6-(dimethylamino)pyrimidin-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): 0.38820392
• LogD (pH = 7.4): 1.6218133
• Log P: 1.7578706
• 摩尔折射率: 107.6233 cm^3
• 极化性: 40.006176 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: 1.33
• LOG S: -3.06
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4