2-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 499794
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(N2CC3(C(=O)NCCC3)CC2)c2c(nc(n1)C)CCC2
• Canonical SMILES: Cc1nc(N2CCC3(C2)CCCNC3=O)c2c(n1)CCC2
• InChI: InChI=1S/C16H22N4O/c1-11-18-13-5-2-4-12(13)14(19-11)20-9-7-16(10-20)6-3-8-17-15(16)21/h2-10H2,1H3,(H,17,21)
• InChIKey: CCPRWIYWCLITPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.145458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9876509
• LogD (pH = 7.4): 1.9786717
• Log P: 2.032182
• 摩尔折射率: 82.2624 cm^3
• 极化性: 30.573326 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.6
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1