7-[(4-fluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 491489
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C21H25FN2O2/c1-16-3-8-19(26-16)14-23-12-10-21(15-23)9-2-11-24(20(21)25)13-17-4-6-18(22)7-5-17/h3-8H,2,9-15H2,1H3
• InChIKey: IAQYTLOJYLYNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-[(5-methyl-2-furyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.3347664
• LogD (pH = 7.4): 1.0879803
• Log P: 2.9935346
• 摩尔折射率: 99.5832 cm^3
• 极化性: 37.89969 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.29
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4