7-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 583109
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C1CCC2(CN1CCc1nc(C)c3c(n1)CCC3)CCOC2
• InChI: InChI=1S/C18H25N3O2/c1-13-14-3-2-4-15(14)20-16(19-13)6-9-21-11-18(7-5-17(21)22)8-10-23-12-18/h2-12H2,1H3
• InChIKey: KFMVVDXLVHFZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2890673
• LogD (pH = 7.4): 1.2894019
• Log P: 1.2894062
• 摩尔折射率: 87.9555 cm^3
• 极化性: 33.811687 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.44
• LOG S: -3.67
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3