6-[(4-hydroxy-3-methoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 319483
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(Cc1cc(c(cc1)O)OC)CC2
• Canonical SMILES: COc1cc(ccc1O)CN1CCC2(CC1)CC2C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C24H27N3O3S/c1-15-25-19-12-17(4-6-22(19)31-15)26-23(29)18-13-24(18)7-9-27(10-8-24)14-16-3-5-20(28)21(11-16)30-2/h3-6,11-12,18,28H,7-10,13-14H2,1-2H3,(H,26,29)
• InChIKey: NSJPDPCBVBIKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-hydroxy-3-methoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(4-hydroxy-3-methoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-hydroxy-3-methoxybenzyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.937975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7078566
• LogD (pH = 7.4): 2.4818232
• Log P: 3.2347775
• 摩尔折射率: 122.4369 cm^3
• 极化性: 47.930305 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.99
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4