2-acetyl-8-{[4-(propan-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 449159
• 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(Cc1ccc(cc1)C(C)C)CC2)C(=O)C
• Canonical SMILES: CC(c1ccc(cc1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)18-6-4-17(5-7-18)13-22-10-8-21(9-11-22)12-19(20(25)26)23(14-21)16(3)24/h4-7,15,19H,8-14H2,1-3H3,(H,25,26)
• InChIKey: BPOCYNGOVPYQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-{[4-(propan-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(4-isopropylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(4-isopropylbenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6564584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2669184
• LogD (pH = 7.4): -0.2686159
• Log P: -0.2636087
• 摩尔折射率: 101.8282 cm^3
• 极化性: 39.6581 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.83
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4