2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 794539
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)C
• InChI: InChI=1S/C22H31N5O/c1-16-12-17(2)24-21(19(16)13-23)27-11-10-25(3)22(15-27)7-6-20(28)26(9-8-22)14-18-4-5-18/h12,18H,4-11,14-15H2,1-3H3
• InChIKey: DXBTYXPSFBUNBZ-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]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32833943
• LogD (pH = 7.4): 1.4337306
• Log P: 2.1026967
• 摩尔折射率: 111.6004 cm^3
• 极化性: 42.26233 Å^3
• 极化表面积: 63.47 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: 2.91
• LOG S: -4.73
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3