N-(3,3-diphenylpropyl)-6-(2-oxo-2-phenylacetyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 728040
• 分子式: C31H32N2O3
• 平均质量: 480.59738
• 单一同位素质量: 480.24129289
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(C(=O)C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(C(=O)N1CCC2(CC1)CC2C(=O)NCCC(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H32N2O3/c34-28(25-14-8-3-9-15-25)30(36)33-20-17-31(18-21-33)22-27(31)29(35)32-19-16-26(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-15,26-27H,16-22H2,(H,32,35)
• InChIKey: ZHPMESVZIKLTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-(2-oxo-2-phenylacetyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-(2-oxo-2-phenylacetyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-[oxo(phenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 4.622607
• LogD (pH = 7.4): 4.622607
• Log P: 4.622607
• 摩尔折射率: 140.8058 cm^3
• 极化性: 54.47205 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.55539
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.44
• LOG S: -6.67
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1