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

• ChemBase编号: 397206
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(ncn1)C)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCC1=O)CCN(CC2)c1ncnc(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-15-12-18(22-14-21-15)23-10-8-20(9-11-23)7-6-19(26)24(13-20)16-2-4-17(25)5-3-16/h12,14,16-17,25H,2-11,13H2,1H3/t16-,17-
• InChIKey: ZFZJFOPSSJZHDM-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5986152
• LogD (pH = 7.4): 1.1650577
• Log P: 1.1807023
• 摩尔折射率: 101.9017 cm^3
• 极化性: 38.71394 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.12
• LOG S: -2.77
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2