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

• ChemBase编号: 319095
• 分子式: C25H27N3O3S2
• 平均质量: 481.63018
• 单一同位素质量: 481.14938374
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CCC2(C(C2)C(=O)NCCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C25H27N3O3S2/c1-31-18-5-2-4-17(14-18)7-10-26-22(29)19-15-25(19)8-11-28(12-9-25)24(30)20-16-33-23(27-20)21-6-3-13-32-21/h2-6,13-14,16,19H,7-12,15H2,1H3,(H,26,29)
• InChIKey: LOWADLUJRCTEJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-6-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-6-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(3-methoxyphenyl)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: 15.17271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5864468
• LogD (pH = 7.4): 3.586447
• Log P: 3.586447
• 摩尔折射率: 139.9108 cm^3
• 极化性: 50.20282 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.43
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6