3-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 366665
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1cnc(nc1)SCC)CC2
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C17H27N5OS/c1-3-24-16-19-11-14(12-20-16)13-22-9-5-17(6-10-22)15(23)18-7-4-8-21(17)2/h11-12H,3-10,13H2,1-2H3,(H,18,23)
• InChIKey: WPUBJUJANQKNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-{[2-(ethylthio)pyrimidin-5-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• LogD (pH = 7.4): -0.475879
• Log P: 0.58927023
• 摩尔折射率: 99.9585 cm^3
• 极化性: 38.35742 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.796908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6255403

Provided by Chembridge

• Log P: 0.55
• LOG S: -2.22
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1