2-[4-(4-ethoxy-3-methylphenyl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 652724
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C12(C(=O)NCCC2)CN(C(=O)CCCc2cc(c(cc2)OCC)C)CC1
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C21H30N2O3/c1-3-26-18-9-8-17(14-16(18)2)6-4-7-19(24)23-13-11-21(15-23)10-5-12-22-20(21)25/h8-9,14H,3-7,10-13,15H2,1-2H3,(H,22,25)
• InChIKey: DDEMAQLPVNUHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethoxy-3-methylphenyl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(4-ethoxy-3-methylphenyl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-(4-ethoxy-3-methylphenyl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.438003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5813317
• LogD (pH = 7.4): 2.581332
• Log P: 2.581332
• 摩尔折射率: 102.1524 cm^3
• 极化性: 39.510414 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6