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

• ChemBase编号: 538548
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(N2CC3(C(=O)N(CCC3)CCOC)CC2)c2c(nc(n1)C)CCC2
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc(C)nc2c1CCC2
• InChI: InChI=1S/C19H28N4O2/c1-14-20-16-6-3-5-15(16)17(21-14)23-10-8-19(13-23)7-4-9-22(18(19)24)11-12-25-2/h3-13H2,1-2H3
• InChIKey: XGDBMYLOTRANQZ-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1062753
• LogD (pH = 7.4): 2.0952203
• Log P: 2.148703
• 摩尔折射率: 98.2026 cm^3
• 极化性: 36.796165 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.93
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4