N-(3,5-dimethylphenyl)-6-propanoyl-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 581430
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(C(=O)CC)CC2
• Canonical SMILES: CCC(=O)N1CCC2(CC1)CC2C(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H26N2O2/c1-4-17(22)21-7-5-19(6-8-21)12-16(19)18(23)20-15-10-13(2)9-14(3)11-15/h9-11,16H,4-8,12H2,1-3H3,(H,20,23)
• InChIKey: LETDZTZXBZZRSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-propanoyl-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-propanoyl-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-propionyl-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041357
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7751951
• LogD (pH = 7.4): 2.7751951
• Log P: 2.7751954
• 摩尔折射率: 92.8493 cm^3
• 极化性: 35.060493 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.62
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2