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

• ChemBase编号: 513658
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(C(=O)CCc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C26H29N3O3S/c1-17-27-21-15-19(8-9-23(21)33-17)28-25(31)20-16-26(20)11-13-29(14-12-26)24(30)10-7-18-5-3-4-6-22(18)32-2/h3-6,8-9,15,20H,7,10-14,16H2,1-2H3,(H,28,31)
• InChIKey: GGVZPXHNJGFUBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.501912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4311333
• LogD (pH = 7.4): 3.432329
• Log P: 3.4323447
• 摩尔折射率: 129.4375 cm^3
• 极化性: 50.69249 Å^3
• 极化表面积: 71.53 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: -6.57
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5