8-(4-cyclopentylpyrimidin-2-yl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 348800
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H28N4O/c1-2-22-14-19(13-17(22)24)8-11-23(12-9-19)18-20-10-7-16(21-18)15-5-3-4-6-15/h7,10,15H,2-6,8-9,11-14H2,1H3
• InChIKey: CGEVHZPPDWNVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-cyclopentylpyrimidin-2-yl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-cyclopentylpyrimidin-2-yl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-cyclopentylpyrimidin-2-yl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4244337
• LogD (pH = 7.4): 2.4335344
• Log P: 2.4336517
• 摩尔折射率: 95.5993 cm^3
• 极化性: 36.245647 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.61
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3