6-(dimethyl-1,3-thiazole-5-carbonyl)-N-(3,3-diphenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 365247
• 分子式: C29H33N3O2S
• 平均质量: 487.65622
• 单一同位素质量: 487.22934831
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c(nc(s1)C)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1sc(nc1C)C)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H33N3O2S/c1-20-26(35-21(2)31-20)28(34)32-17-14-29(15-18-32)19-25(29)27(33)30-16-13-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,24-25H,13-19H2,1-2H3,(H,30,33)
• InChIKey: GRNISLYPRVIWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethyl-1,3-thiazole-5-carbonyl)-N-(3,3-diphenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(dimethyl-1,3-thiazole-5-carbonyl)-N-(3,3-diphenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-N-(3,3-diphenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.34905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8085258
• LogD (pH = 7.4): 3.8086147
• Log P: 3.808616
• 摩尔折射率: 139.889 cm^3
• 极化性: 53.66406 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -7.42
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7