2-(3-hydroxypropyl)-9-(pyrimidin-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 746634
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cncnc1)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2cncnc2)CCC1=O
• InChI: InChI=1S/C17H26N4O2/c22-9-1-6-21-13-17(3-2-16(21)23)4-7-20(8-5-17)12-15-10-18-14-19-11-15/h10-11,14,22H,1-9,12-13H2
• InChIKey: PZOVREVYLLQNEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(pyrimidin-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(pyrimidin-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(pyrimidin-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.20757
• LogD (pH = 7.4): -1.4450947
• Log P: -0.7544667
• 摩尔折射率: 89.5848 cm^3
• 极化性: 34.381317 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -1.97
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5