6-[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-2-carbonitrile

• ChemBase编号: 714728
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(c2nc(C#N)ccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)c1cccc(n1)C#N
• InChI: InChI=1S/C19H27N5O2/c1-22-10-11-24(17-5-3-4-16(14-20)21-17)15-19(22)7-6-18(25)23(9-8-19)12-13-26-2/h3-5H,6-13,15H2,1-2H3
• InChIKey: RVKDXTMHEWKVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-2-carbonitrile
• 别名: 6-[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6435989
• LogD (pH = 7.4): 0.13037796
• Log P: 1.0162027
• 摩尔折射率: 100.6972 cm^3
• 极化性: 38.327984 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: 0.93
• LOG S: -2.87
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4