5-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 443134
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C19H25N5O2/c1-3-23-9-8-19(7-6-17(23)25)14-24(11-10-22(19)2)18(26)15-4-5-16(12-20)21-13-15/h4-5,13H,3,6-11,14H2,1-2H3
• InChIKey: ASQDFUXYKILVPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}pyridine-2-carbonitrile
• 别名: 5-[(9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)carbonyl]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.956901
• LogD (pH = 7.4): -0.327645
• Log P: 0.015477209
• 摩尔折射率: 98.532 cm^3
• 极化性: 37.496845 Å^3
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.43
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 2