6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 816997
• 分子式: C25H26ClFN2O2
• 平均质量: 440.9375432
• 单一同位素质量: 440.16668398
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1(CCC1)c1ccc(cc1)Cl)Nc1cccc(c1)F
• InChI: InChI=1S/C25H26ClFN2O2/c26-18-7-5-17(6-8-18)25(9-2-10-25)23(31)29-13-11-24(12-14-29)16-21(24)22(30)28-20-4-1-3-19(27)15-20/h1,3-8,15,21H,2,9-14,16H2,(H,28,30)
• InChIKey: CRQZROAPCVLLQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.476309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7087464
• LogD (pH = 7.4): 4.708746
• Log P: 4.7087464
• 摩尔折射率: 119.7574 cm^3
• 极化性: 45.617657 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: 3.91
• LOG S: -6.73
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4