9-(4-cyclopentylpyrimidin-2-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 780059
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2nccc(n2)C2CCCC2)CCC1=O
• InChI: InChI=1S/C21H32N4O2/c26-15-3-12-25-16-21(8-6-19(25)27)9-13-24(14-10-21)20-22-11-7-18(23-20)17-4-1-2-5-17/h7,11,17,26H,1-6,8-10,12-16H2
• InChIKey: ORVYEXRFYBHKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-cyclopentylpyrimidin-2-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-cyclopentylpyrimidin-2-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-cyclopentylpyrimidin-2-yl)-2-(3-hydroxypropyl)-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): 1.8820521
• LogD (pH = 7.4): 1.8911527
• Log P: 1.8912702
• 摩尔折射率: 106.6094 cm^3
• 极化性: 40.55532 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.32
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5