6-(dimethyl-1,2-oxazole-4-carbonyl)-N-(3,3-diphenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 748017
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1c(C)noc1C)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-20-26(21(2)35-31-20)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: RHKAYMKILHAAFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.205787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.458416
• LogD (pH = 7.4): 3.4584255
• Log P: 3.4584255
• 摩尔折射率: 137.0475 cm^3
• 极化性: 51.86902 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -7.62
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7