7-[(2-fluorophenyl)methyl]-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 720193
• 分子式: C21H25FN2OS
• 平均质量: 372.4994032
• 单一同位素质量: 372.16716265
• SMILES: N1(C(=O)c2sc(cc2)C)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN2OS/c1-16-7-8-19(26-16)20(25)24-12-10-21(15-24)9-4-11-23(14-21)13-17-5-2-3-6-18(17)22/h2-3,5-8H,4,9-15H2,1H3
• InChIKey: MDQPJSPSQBHQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluorobenzyl)-2-[(5-methyl-2-thienyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7896659
• LogD (pH = 7.4): 3.5524082
• Log P: 4.244938
• 摩尔折射率: 104.4866 cm^3
• 极化性: 39.484024 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.37
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3