N-(3-fluorophenyl)-6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 339113
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(Cc1cc(c(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)CC2C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C23H27FN2O2/c1-16-12-17(6-7-21(16)28-2)15-26-10-8-23(9-11-26)14-20(23)22(27)25-19-5-3-4-18(24)13-19/h3-7,12-13,20H,8-11,14-15H2,1-2H3,(H,25,27)
• InChIKey: ZQRNYVUYYFBZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-fluorophenyl)-6-(4-methoxy-3-methylbenzyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4763155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0627354
• LogD (pH = 7.4): 2.7850437
• Log P: 4.0438476
• 摩尔折射率: 110.2022 cm^3
• 极化性: 41.691982 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.86
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4