6-methyl-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carbonitrile

• ChemBase编号: 462694
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(N2CC3(N(CC2)C)CCC(=O)NCC3)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCN(C2(C1)CCNC(=O)CC2)C)C
• InChI: InChI=1S/C17H23N5O/c1-13-3-4-14(11-18)16(20-13)22-10-9-21(2)17(12-22)6-5-15(23)19-8-7-17/h3-4H,5-10,12H2,1-2H3,(H,19,23)
• InChIKey: SDTMGTYTNMFMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.512079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.01445
• LogD (pH = 7.4): -0.24056678
• Log P: 0.585022
• 摩尔折射率: 89.7205 cm^3
• 极化性: 33.864933 Å^3
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.18
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 1