N-[2-(pyridin-2-yl)ethyl]-6-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 406193
• 分子式: C23H24N4O2S2
• 平均质量: 452.59226
• 单一同位素质量: 452.13406803
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CCC2(C(C2)C(=O)NCCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1csc(n1)c1cccs1)NCCc1ccccn1
• InChI: InChI=1S/C23H24N4O2S2/c28-20(25-10-6-16-4-1-2-9-24-16)17-14-23(17)7-11-27(12-8-23)22(29)18-15-31-21(26-18)19-5-3-13-30-19/h1-5,9,13,15,17H,6-8,10-12,14H2,(H,25,28)
• InChIKey: LMQLVHHLIJAZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-yl)ethyl]-6-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(pyridin-2-yl)ethyl]-6-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(2-pyridinyl)ethyl]-6-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.02146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.512272
• LogD (pH = 7.4): 2.5556846
• Log P: 2.5562694
• 摩尔折射率: 130.7129 cm^3
• 极化性: 46.79097 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -6.12
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6