9-(2,6-diaminopyrimidin-4-yl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 687310
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)[C@H]3CC[C@@H](CC3)O)CC2)cc(nc1N)N
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCC1=O)CCN(CC2)c1cc(N)nc(n1)N
• InChI: InChI=1S/C19H30N6O2/c20-15-11-16(23-18(21)22-15)24-9-7-19(8-10-24)6-5-17(27)25(12-19)13-1-3-14(26)4-2-13/h11,13-14,26H,1-10,12H2,(H4,20,21,22,23)/t13-,14-
• InChIKey: YEHCJJAEWZXAHV-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-diaminopyrimidin-4-yl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-diaminopyrimidin-4-yl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,6-diaminopyrimidin-4-yl)-2-(trans-4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.250107
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.808633
• LogD (pH = 7.4): 0.48333538
• Log P: 0.6647238
• 摩尔折射率: 106.9705 cm^3
• 极化性: 39.25251 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.24
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 2