2-[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-4-carbonitrile

• ChemBase编号: 375459
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(c2nccc(C#N)c2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)c1nccc(c1)C#N
• InChI: InChI=1S/C19H27N5O2/c1-22-9-10-24(17-13-16(14-20)4-7-21-17)15-19(22)5-3-18(25)23(8-6-19)11-12-26-2/h4,7,13H,3,5-6,8-12,15H2,1-2H3
• InChIKey: DPSYZDNPSZYJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-4-carbonitrile
• 别名: 2-[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.982371
• LogD (pH = 7.4): -0.20844911
• Log P: 0.6303524
• 摩尔折射率: 101.0692 cm^3
• 极化性: 38.322006 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.78
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4