2-[5-({7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)furan-2-yl]benzonitrile

• ChemBase编号: 679722
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1oc(cc1)c1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C22H26N4O2/c1-25-12-4-11-24-21(27)22(25)9-13-26(14-10-22)16-18-7-8-20(28-18)19-6-3-2-5-17(19)15-23/h2-3,5-8H,4,9-14,16H2,1H3,(H,24,27)
• InChIKey: GXXAFPHBUFRNPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-[5-({7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)furan-2-yl]benzonitrile
• 别名: 2-{5-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodec-3-yl)methyl]-2-furyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.178582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.620351
• LogD (pH = 7.4): -0.09310079
• Log P: 1.4363167
• 摩尔折射率: 108.9177 cm^3
• 极化性: 43.046524 Å^3
• 极化表面积: 72.51 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.55
• 极化表面积: 72.51 Å^2
• 可自由旋转的化学键: 3