9-(pyrimidin-5-ylmethyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 756471
• 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(Cc1cncnc1)CC2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2cncnc2)CCC1=O
• InChI: InChI=1S/C20H30N4O2/c25-18-3-1-17(2-4-18)24-14-20(6-5-19(24)26)7-9-23(10-8-20)13-16-11-21-15-22-12-16/h11-12,15,17-18,25H,1-10,13-14H2/t17-,18-
• InChIKey: GGLRCLUWBQOEPO-IYARVYRRSA-N

名称和登记号

名称

• IUPAC标准名: 9-(pyrimidin-5-ylmethyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(pyrimidin-5-ylmethyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-(pyrimidin-5-ylmethyl)-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): -2.1648762
• LogD (pH = 7.4): -0.40240029
• Log P: 0.28822756
• 摩尔折射率: 101.1108 cm^3
• 极化性: 39.173344 Å^3
• 极化表面积: 69.56 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: -0.25
• LOG S: -2.91
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3