6-(1,3-thiazole-5-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 435082
• 分子式: C20H20F3N3O2S
• 平均质量: 423.4519096
• 单一同位素质量: 423.12283256
• SMILES: C12(C(C1)C(=O)NCc1cc(C(F)(F)F)ccc1)CCN(C(=O)c1scnc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cncs1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O2S/c21-20(22,23)14-3-1-2-13(8-14)10-25-17(27)15-9-19(15)4-6-26(7-5-19)18(28)16-11-24-12-29-16/h1-3,8,11-12,15H,4-7,9-10H2,(H,25,27)
• InChIKey: GSSPPQLXTGOXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1,3-thiazole-5-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(1,3-thiazole-5-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(1,3-thiazol-5-ylcarbonyl)-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.44645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2779717
• LogD (pH = 7.4): 2.277976
• Log P: 2.2779765
• 摩尔折射率: 102.8309 cm^3
• 极化性: 38.077778 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.64
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4