7-[(4-fluorophenyl)methyl]-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 353729
• 分子式: C21H27FN4S
• 平均质量: 386.5292832
• 单一同位素质量: 386.1940461
• SMILES: c1(ncc(CN2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4S/c1-27-20-23-11-18(12-24-20)14-26-10-8-21(16-26)7-2-9-25(15-21)13-17-3-5-19(22)6-4-17/h3-6,11-12H,2,7-10,13-16H2,1H3
• InChIKey: UDKHVHVOYCNGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-fluorobenzyl)-2-{[2-(methylthio)-5-pyrimidinyl]methyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32410857
• LogD (pH = 7.4): 2.2062738
• Log P: 3.7130928
• 摩尔折射率: 111.5805 cm^3
• 极化性: 42.70461 Å^3
• 极化表面积: 32.26 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: 3.7
• LOG S: -2.85
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4