N-ethyl-N-methyl-6-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide

• ChemBase编号: 409281
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(C(=O)N(CC)C)cc1)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)c2ccc(cn2)C(=O)N(CC)C)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-4-12-25-16-21(9-8-19(25)26)10-13-24(14-11-21)18-7-6-17(15-22-18)20(27)23(3)5-2/h4,6-7,15H,1,5,8-14,16H2,2-3H3
• InChIKey: WSLNZIBOFALVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-6-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• 别名: 6-(2-allyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6410202
• LogD (pH = 7.4): 1.7274383
• Log P: 1.7286683
• 摩尔折射率: 108.5884 cm^3
• 极化性: 40.537613 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.05
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5