N-ethyl-3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 762920
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NCC)CC2)CCc1cnccc1
• Canonical SMILES: CCNC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C19H28N4O2/c1-2-21-18(25)22-12-8-19(9-13-22)7-5-17(24)23(15-19)11-6-16-4-3-10-20-14-16/h3-4,10,14H,2,5-9,11-13,15H2,1H3,(H,21,25)
• InChIKey: FBFNTNSDSUWOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-ethyl-3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-ethyl-3-oxo-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.2531267
• LogD (pH = 7.4): 0.34270218
• Log P: 0.34400752
• 摩尔折射率: 96.9541 cm^3
• 极化性: 37.31243 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.425204
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 1.23
• LOG S: -1.46
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1