6-[2-(2-chloro-4-fluorophenyl)acetyl]-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 534089
• 分子式: C24H26ClFN2O2
• 平均质量: 428.9268432
• 单一同位素质量: 428.16668398
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(C(=O)Cc1c(cc(cc1)F)Cl)CC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCC2(CC1)CC2C(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C24H26ClFN2O2/c1-15-9-16(2)11-19(10-15)27-23(30)20-14-24(20)5-7-28(8-6-24)22(29)12-17-3-4-18(26)13-21(17)25/h3-4,9-11,13,20H,5-8,12,14H2,1-2H3,(H,27,30)
• InChIKey: WVDNFFMNVAGURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-chloro-4-fluorophenyl)acetyl]-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(2-chloro-4-fluorophenyl)acetyl]-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-chloro-4-fluorophenyl)acetyl]-N-(3,5-dimethylphenyl)-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): 4.655746
• LogD (pH = 7.4): 4.655746
• Log P: 4.655746
• 摩尔折射率: 117.9655 cm^3
• 极化性: 44.361065 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -7.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4