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

• ChemBase编号: 552441
• 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(Cc1ncccn1)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2ncccn2)CCC1=O
• InChI: InChI=1S/C20H30N4O2/c25-17-4-2-16(3-5-17)24-15-20(7-6-19(24)26)8-12-23(13-9-20)14-18-21-10-1-11-22-18/h1,10-11,16-17,25H,2-9,12-15H2/t16-,17-
• InChIKey: BTGBNRURYLFNBI-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 9-(pyrimidin-2-ylmethyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(pyrimidin-2-ylmethyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-(pyrimidin-2-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): -0.2616237
• LogD (pH = 7.4): 0.7162545
• Log P: 0.76620895
• 摩尔折射率: 100.6215 cm^3
• 极化性: 39.17498 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: 0.75
• LOG S: -2.45
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3