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

• ChemBase编号: 325044
• 分子式: C24H24FN3O3S
• 平均质量: 453.5290632
• 单一同位素质量: 453.15224086
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(C(=O)c1cc(c(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C24H24FN3O3S/c1-14-26-19-12-16(4-6-21(19)32-14)27-22(29)17-13-24(17)7-9-28(10-8-24)23(30)15-3-5-20(31-2)18(25)11-15/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,27,29)
• InChIKey: DTBUTXSHYFLWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-fluoro-4-methoxybenzoyl)-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): 3.1491013
• LogD (pH = 7.4): 3.150297
• Log P: 3.1503124
• 摩尔折射率: 121.0015 cm^3
• 极化性: 46.47898 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 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: -6.65
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3