4-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile

• ChemBase编号: 364652
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2ccc(C#N)cc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C22H28N4O2/c1-24-12-13-26(21(28)19-6-4-17(14-23)5-7-19)16-22(24)9-8-20(27)25(11-10-22)15-18-2-3-18/h4-7,18H,2-3,8-13,15-16H2,1H3
• InChIKey: VRZRYFCZILKJBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7983426
• LogD (pH = 7.4): 0.8697456
• Log P: 1.2710686
• 摩尔折射率: 108.2543 cm^3
• 极化性: 41.324066 Å^3
• 极化表面积: 67.65 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: 1.26
• LOG S: -3.31
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 3