8-(3-methoxypropyl)-N-(2-methylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 684128
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCCOC)CCC1)Nc1c(C)cccc1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)C(=O)Nc2ccccc2C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-17-7-3-4-8-18(17)22-20(26)24-12-5-10-21(16-24)11-9-19(25)23(15-21)13-6-14-27-2/h3-4,7-8H,5-6,9-16H2,1-2H3,(H,22,26)
• InChIKey: BKEOSIUSCPUGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methoxypropyl)-N-(2-methylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-(3-methoxypropyl)-N-(2-methylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-(3-methoxypropyl)-N-(2-methylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.605468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8916188
• LogD (pH = 7.4): 1.891619
• Log P: 1.8916192
• 摩尔折射率: 107.3493 cm^3
• 极化性: 40.65652 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5