8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 683547
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(c2c(ncn1)CCC2)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)c1ncnc2c1CCC2
• InChI: InChI=1S/C15H20N4O2/c20-14-16-9-15(21-14)5-2-7-19(8-6-15)13-11-3-1-4-12(11)17-10-18-13/h10H,1-9H2,(H,16,20)
• InChIKey: WWBWXSRVLYIJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.788458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2295984
• LogD (pH = 7.4): 1.5466855
• Log P: 1.5527604
• 摩尔折射率: 78.9362 cm^3
• 极化性: 29.531479 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.65
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1