6-[(2-chloro-6-fluorophenyl)methyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 364497
• 分子式: C22H24ClFN2OS
• 平均质量: 418.9551632
• 单一同位素质量: 418.1281903
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(Cc1c(F)cccc1Cl)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C22H24ClFN2OS/c1-28-16-7-5-15(6-8-16)25-21(27)18-13-22(18)9-11-26(12-10-22)14-17-19(23)3-2-4-20(17)24/h2-8,18H,9-14H2,1H3,(H,25,27)
• InChIKey: ZMVIKJNHHDBOSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-chloro-6-fluorophenyl)methyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-chloro-6-fluorophenyl)methyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2-chloro-6-fluorobenzyl)-N-[4-(methylthio)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039376
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1940339
• LogD (pH = 7.4): 4.697987
• Log P: 4.920359
• 摩尔折射率: 116.2615 cm^3
• 极化性: 44.170605 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.52
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4