2-{[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzonitrile

• ChemBase编号: 642498
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2c(C#N)cccc2)C)CC1)CC1CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C22H30N4O/c1-24-12-13-25(16-20-5-3-2-4-19(20)14-23)17-22(24)9-8-21(27)26(11-10-22)15-18-6-7-18/h2-5,18H,6-13,15-17H2,1H3
• InChIKey: CIMATBLYXSXDEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzonitrile
• 别名: 2-{[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.106463
• LogD (pH = 7.4): 0.6011982
• Log P: 1.9144729
• 摩尔折射率: 107.9252 cm^3
• 极化性: 41.85884 Å^3
• 极化表面积: 50.58 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.51
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 4