5-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4,6-dimethyl-2H-pyran-2-one

• ChemBase编号: 826773
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)c(oc(=O)cc1C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C23H27FN2O3/c1-16-12-20(27)29-17(2)21(16)22(28)26-11-9-23(15-26)8-3-10-25(14-23)13-18-4-6-19(24)7-5-18/h4-7,12H,3,8-11,13-15H2,1-2H3
• InChIKey: QJOYBVZGRXIIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4,6-dimethyl-2H-pyran-2-one
• IUPAC传统名: 5-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4,6-dimethylpyran-2-one
• 别名: 5-{[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-4,6-dimethyl-2H-pyran-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.014824424
• LogD (pH = 7.4): 1.758034
• Log P: 2.6818771
• 摩尔折射率: 111.422 cm^3
• 极化性: 42.12823 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.01
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3