2-acetyl-8-[(2,4,6-trimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 542328
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(cc(cc1C)C)C)CC2)C(=O)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C21H30N2O3/c1-14-9-15(2)18(16(3)10-14)12-22-7-5-21(6-8-22)11-19(20(25)26)23(13-21)17(4)24/h9-10,19H,5-8,11-13H2,1-4H3,(H,25,26)
• InChIKey: GUUCBMHHLGWEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(2,4,6-trimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(2,4,6-trimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(mesitylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6745956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.027644686
• LogD (pH = 7.4): 0.03077581
• Log P: 0.031979565
• 摩尔折射率: 102.761 cm^3
• 极化性: 39.506405 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.86
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3