9-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 512187
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(c2c(nc(n1)C)CCC2)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1nc(N2CCC3(CC2)OCCCC3O)c2c(n1)CCC2
• InChI: InChI=1S/C17H25N3O2/c1-12-18-14-5-2-4-13(14)16(19-12)20-9-7-17(8-10-20)15(21)6-3-11-22-17/h15,21H,2-11H2,1H3
• InChIKey: PSGNUSQEMASCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68490696
• LogD (pH = 7.4): 1.6715236
• Log P: 1.7257977
• 摩尔折射率: 86.4148 cm^3
• 极化性: 32.51974 Å^3
• 极化表面积: 58.48 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: 1.47
• LOG S: -2.67
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1