N-(3,4-difluorophenyl)-6-(dimethyl-1,3-thiazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 319218
• 分子式: C20H21F2N3O2S
• 平均质量: 405.4614464
• 单一同位素质量: 405.13225437
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)Nc3cc(c(cc3)F)F)CC2)c(nc(s1)C)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1sc(nc1C)C)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H21F2N3O2S/c1-11-17(28-12(2)23-11)19(27)25-7-5-20(6-8-25)10-14(20)18(26)24-13-3-4-15(21)16(22)9-13/h3-4,9,14H,5-8,10H2,1-2H3,(H,24,26)
• InChIKey: CHLKZKNEKUUAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-6-(dimethyl-1,3-thiazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-6-(dimethyl-1,3-thiazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,4-difluorophenyl)-6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.2330608
• Log P: 2.233062
• 摩尔折射率: 103.268 cm^3
• 极化性: 38.03537 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.70424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2329724

Provided by Chembridge

• Log P: 2.22
• LOG S: -6.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1