7-(cyclobutylmethyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 770041
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(c2nc(ncc2)SC)CC1
• Canonical SMILES: CSc1nccc(n1)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C18H26N4OS/c1-24-17-19-9-6-15(20-17)22-11-8-18(13-22)7-3-10-21(16(18)23)12-14-4-2-5-14/h6,9,14H,2-5,7-8,10-13H2,1H3
• InChIKey: UHMCIAJNMVAWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[2-(methylthio)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.929387
• LogD (pH = 7.4): 3.2305117
• Log P: 3.236295
• 摩尔折射率: 99.3252 cm^3
• 极化性: 37.558487 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.13
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4