N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 402469
• 分子式: C26H25N3O3S
• 平均质量: 459.56
• 单一同位素质量: 459.16166268
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(C(=O)C1c3c(C(=O)C1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1CC(=O)c2c1cccc2)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C26H25N3O3S/c1-15-27-21-12-16(6-7-23(21)33-15)28-24(31)20-14-26(20)8-10-29(11-9-26)25(32)19-13-22(30)18-5-3-2-4-17(18)19/h2-7,12,19-20H,8-11,13-14H2,1H3,(H,28,31)
• InChIKey: UHPPEBGXSQXNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-methyl-1,3-benzothiazol-5-yl)-6-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.44396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5925424
• LogD (pH = 7.4): 2.5937378
• Log P: 2.5937536
• 摩尔折射率: 126.9733 cm^3
• 极化性: 49.33914 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -6.05
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3