2-cyclopentyl-9-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 514318
• 分子式: C21H32N4OS
• 平均质量: 388.56998
• 单一同位素质量: 388.22968266
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)SCC)CC2)C1CCCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H32N4OS/c1-2-27-20-22-13-17(14-23-20)15-24-11-9-21(10-12-24)8-7-19(26)25(16-21)18-5-3-4-6-18/h13-14,18H,2-12,15-16H2,1H3
• InChIKey: MDXZJJGHRFRQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-{[2-(ethylthio)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7148765
• LogD (pH = 7.4): 2.3852115
• Log P: 2.7904105
• 摩尔折射率: 112.343 cm^3
• 极化性: 43.46684 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.4
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5