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

• ChemBase编号: 821872
• 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)[C@H]3CC[C@@H](CC3)O)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C20H31N5O2/c1-21-17-7-11-22-19(23-17)24-12-9-20(10-13-24)8-6-18(27)25(14-20)15-2-4-16(26)5-3-15/h7,11,15-16,26H,2-6,8-10,12-14H2,1H3,(H,21,22,23)/t15-,16-
• InChIKey: ZZSUUKMXSBMLRE-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(methylamino)pyrimidin-2-yl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(methylamino)pyrimidin-2-yl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-[4-(methylamino)pyrimidin-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: 2
• LogD (pH = 5.5): -0.028269207
• LogD (pH = 7.4): 1.0412549
• Log P: 1.2008964
• 摩尔折射率: 107.45 cm^3
• 极化性: 39.939613 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.06
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3