4-ethyl-N-(2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}ethyl)cyclohexane-1-carboxamide

• ChemBase编号: 355382
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)CNC(=O)C2CCC(CC2)CC)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCC(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C19H31N3O3/c1-2-14-3-5-15(6-4-14)18(25)20-12-17(24)22-9-7-19(8-10-22)11-16(23)21-13-19/h14-15H,2-13H2,1H3,(H,20,25)(H,21,23)
• InChIKey: ZKEKKZMPFMNYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-(2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}ethyl)cyclohexane-1-carboxamide
• IUPAC传统名: 4-ethyl-N-(2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}ethyl)cyclohexane-1-carboxamide
• 别名: 4-ethyl-N-[2-oxo-2-(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)ethyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.168031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37316898
• LogD (pH = 7.4): 0.3731685
• Log P: 0.37316915
• 摩尔折射率: 95.079 cm^3
• 极化性: 37.189915 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.13
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4