6-{3,9-diazaspiro[5.6]dodecan-9-yl}-N-ethylpyridine-3-carboxamide

• ChemBase编号: 839327
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CCC2(CCC1)CCNCC2
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H28N4O/c1-2-20-17(23)15-4-5-16(21-14-15)22-12-3-6-18(9-13-22)7-10-19-11-8-18/h4-5,14,19H,2-3,6-13H2,1H3,(H,20,23)
• InChIKey: JDKMJDYVUSPQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3,9-diazaspiro[5.6]dodecan-9-yl}-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-{3,9-diazaspiro[5.6]dodecan-9-yl}-N-ethylpyridine-3-carboxamide
• 别名: 6-(3,9-diazaspiro[5.6]dodec-9-yl)-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.620078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6893586
• LogD (pH = 7.4): -1.1277941
• Log P: 1.6312559
• 摩尔折射率: 94.3638 cm^3
• 极化性: 35.56826 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.52
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3