4-{[5-(2-fluorophenyl)furan-2-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 783195
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(oc(cc1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C)c1c(F)cccc1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C22H28FN3O2/c1-24-12-11-22(10-9-21(24)27)16-26(14-13-25(22)2)15-17-7-8-20(28-17)18-5-3-4-6-19(18)23/h3-8H,9-16H2,1-2H3
• InChIKey: FSDOFFLVPBHOFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-fluorophenyl)furan-2-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[5-(2-fluorophenyl)furan-2-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[5-(2-fluorophenyl)-2-furyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9982664
• LogD (pH = 7.4): 0.7008404
• Log P: 2.0479746
• 摩尔折射率: 107.8826 cm^3
• 极化性: 42.697792 Å^3
• 极化表面积: 39.93 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: -4.44
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3