methyl 5-cyano-6-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-methylpyridine-3-carboxylate

• ChemBase编号: 832345
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)c2nc(C)c(cc2C#N)C(=O)OC)CCC1=O
• InChI: InChI=1S/C20H26N4O3/c1-4-23-12-20(8-6-17(23)25)7-5-9-24(13-20)18-15(11-21)10-16(14(2)22-18)19(26)27-3/h10H,4-9,12-13H2,1-3H3
• InChIKey: PLGVWFWNIXUISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-6-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-6-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-methylpyridine-3-carboxylate
• 别名: methyl 5-cyano-6-(8-ethyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-2-methylnicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8461651
• LogD (pH = 7.4): 1.8462754
• Log P: 1.8462769
• 摩尔折射率: 102.7383 cm^3
• 极化性: 38.629948 Å^3
• 极化表面积: 86.53 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: 2.83
• LOG S: -4.58
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 4