N-(2-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 709705
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: C12(C(C1)C(=O)Nc1c(OC)cccc1)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: COc1ccccc1NC(=O)C1CC21CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C25H27N3O2S/c1-30-22-10-6-5-9-21(22)27-23(29)20-15-25(20)11-13-28(14-12-25)17-19-16-26-24(31-19)18-7-3-2-4-8-18/h2-10,16,20H,11-15,17H2,1H3,(H,27,29)
• InChIKey: WDLWSGGDXWFATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.364737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.402852
• LogD (pH = 7.4): 3.1666813
• Log P: 4.203727
• 摩尔折射率: 135.0387 cm^3
• 极化性: 48.333004 Å^3
• 极化表面积: 54.46 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: 3.24
• LOG S: -5.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5