8-[4-(4-ethoxy-3-methylphenyl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 668815
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCCc2cc(c(cc2)OCC)C)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C21H30N2O3/c1-3-26-18-8-7-17(13-16(18)2)5-4-6-20(25)23-11-9-21(10-12-23)14-19(24)22-15-21/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,22,24)
• InChIKey: MNGDEGXLPFLUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(4-ethoxy-3-methylphenyl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(4-ethoxy-3-methylphenyl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(4-ethoxy-3-methylphenyl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.613894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0693974
• LogD (pH = 7.4): 2.0693977
• Log P: 2.0693977
• 摩尔折射率: 102.1006 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: 2.18
• LOG S: -3.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6