8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 333503
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)c2ncnc3c2CCC3)CCC1=O)C
• InChI: InChI=1S/C20H31N5O/c1-23(2)11-12-24-13-20(9-7-18(24)26)8-4-10-25(14-20)19-16-5-3-6-17(16)21-15-22-19/h15H,3-14H2,1-2H3
• InChIKey: OAZWWDFEDFLWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4826461
• LogD (pH = 7.4): 0.58755785
• Log P: 1.6929337
• 摩尔折射率: 104.949 cm^3
• 极化性: 39.533543 Å^3
• 极化表面积: 52.57 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: 1.66
• LOG S: -3.22
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4