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

• ChemBase编号: 466754
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)CC
• InChI: InChI=1S/C21H32N4O2/c1-3-23(4-2)20(27)24-14-10-21(11-15-24)9-7-19(26)25(17-21)13-8-18-6-5-12-22-16-18/h5-6,12,16H,3-4,7-11,13-15,17H2,1-2H3
• InChIKey: GQZMMJJJDYPPET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8336106
• LogD (pH = 7.4): 0.9231862
• Log P: 0.9244915
• 摩尔折射率: 106.5994 cm^3
• 极化性: 40.990845 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: 2.15
• LOG S: -2.45
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5