6-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}pyridine-2-carbonitrile

• ChemBase编号: 729290
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: N1(c2nc(C#N)ccc2)CC2(OCC1)CNCCOC2
• Canonical SMILES: N#Cc1cccc(n1)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C14H18N4O2/c15-8-12-2-1-3-13(17-12)18-5-7-20-14(10-18)9-16-4-6-19-11-14/h1-3,16H,4-7,9-11H2
• InChIKey: SZMFKXVTCJRKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}pyridine-2-carbonitrile
• 别名: 6-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-yl)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.122574
• LogD (pH = 7.4): -0.6039853
• Log P: 0.88215274
• 摩尔折射率: 74.426 cm^3
• 极化性: 28.611946 Å^3
• 极化表面积: 70.41 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -0.26
• 极化表面积: 70.41 Å^2
• 可自由旋转的化学键: 1