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

• ChemBase编号: 673117
• 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)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C20H31N5O2/c1-15-12-17(23-19(21-2)22-15)24-9-7-20(8-10-24)6-5-18(26)25(14-20)13-16-4-3-11-27-16/h12,16H,3-11,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: YWOAZNRNDQCMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.52
• LOG S: -2.37
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.46802083
• LogD (pH = 7.4): 0.74845815
• Log P: 1.3383036
• 摩尔折射率: 107.6125 cm^3
• 极化性: 39.934322 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.997744
• 质子受体: 6
• 质子供体: 1