N-(3,4-difluorophenyl)-6-[2-(3-methylphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 314405
• 分子式: C23H24F2N2O2
• 平均质量: 398.4456664
• 单一同位素质量: 398.18058446
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(C(=O)Cc1cc(ccc1)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1cccc(c1)C)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H24F2N2O2/c1-15-3-2-4-16(11-15)12-21(28)27-9-7-23(8-10-27)14-18(23)22(29)26-17-5-6-19(24)20(25)13-17/h2-6,11,13,18H,7-10,12,14H2,1H3,(H,26,29)
• InChIKey: CTEYTAHFIYKAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-6-[2-(3-methylphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-6-[2-(3-methylphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,4-difluorophenyl)-6-[(3-methylphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.70424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6809816
• LogD (pH = 7.4): 3.6809816
• Log P: 3.6809816
• 摩尔折射率: 108.3359 cm^3
• 极化性: 40.397247 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: 2.95
• LOG S: -6.27
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4