2-cyclopentanecarbonyl-7-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 459331
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)C2CCCC2)CC2(CN(Cc3cnc(nc3)OC)CCC2)CC1
• Canonical SMILES: COc1ncc(cn1)CN1CCCC2(C1)CCN(C2)C(=O)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-26-19-21-11-16(12-22-19)13-23-9-4-7-20(14-23)8-10-24(15-20)18(25)17-5-2-3-6-17/h11-12,17H,2-10,13-15H2,1H3
• InChIKey: JXUODSNJVYAZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentanecarbonyl-7-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-cyclopentanecarbonyl-7-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(cyclopentylcarbonyl)-7-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10995837
• LogD (pH = 7.4): 1.5567999
• Log P: 1.9558572
• 摩尔折射率: 101.3282 cm^3
• 极化性: 39.237873 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4