6-(3-chlorothiophene-2-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 568620
• 分子式: C21H20ClF3N2O2S
• 平均质量: 456.9089096
• 单一同位素质量: 456.08861123
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)NCc3cc(C(F)(F)F)ccc3)CC2)c(ccs1)Cl
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1sccc1Cl)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20ClF3N2O2S/c22-16-4-9-30-17(16)19(29)27-7-5-20(6-8-27)11-15(20)18(28)26-12-13-2-1-3-14(10-13)21(23,24)25/h1-4,9-10,15H,5-8,11-12H2,(H,26,28)
• InChIKey: UHHBDXMBWSEYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorothiophene-2-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(3-chlorothiophene-2-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(3-chloro-2-thienyl)carbonyl]-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1148615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.00367
• LogD (pH = 7.4): 4.0036697
• Log P: 4.00367
• 摩尔折射率: 109.5331 cm^3
• 极化性: 40.866623 Å^3
• 极化表面积: 49.41 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: 3.15
• LOG S: -6.76
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4