8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 449953
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCO)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2ncnc3c2CCC3)CCC1=O
• InChI: InChI=1S/C18H26N4O2/c23-10-9-21-11-18(7-5-16(21)24)6-2-8-22(12-18)17-14-3-1-4-15(14)19-13-20-17/h13,23H,1-12H2
• InChIKey: ANINFWRPEPPQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6632839
• LogD (pH = 7.4): 0.97817427
• Log P: 0.9841871
• 摩尔折射率: 93.2222 cm^3
• 极化性: 34.963978 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.36
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3