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

• ChemBase编号: 577931
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)[C@H]3CC[C@@H](CC3)O)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C20H30N4O3/c1-27-17-7-11-21-19(22-17)23-12-9-20(10-13-23)8-6-18(26)24(14-20)15-2-4-16(25)5-3-15/h7,11,15-16,25H,2-6,8-10,12-14H2,1H3/t15-,16-
• InChIKey: OROQEPCLIHPGKK-WKILWMFISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5203481
• LogD (pH = 7.4): 1.5697762
• Log P: 1.570447
• 摩尔折射率: 103.7194 cm^3
• 极化性: 39.49419 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.02
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3