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

• ChemBase编号: 754154
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-27-14-4-11-25-16-21(15-19(25)26)8-12-24(13-9-21)20-22-10-7-18(23-20)17-5-2-3-6-17/h7,10,17H,2-6,8-9,11-16H2,1H3
• InChIKey: ROUSYUOKANGFCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0806098
• LogD (pH = 7.4): 2.0897107
• Log P: 2.089828
• 摩尔折射率: 106.7596 cm^3
• 极化性: 40.62704 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.67
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6