2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 832583
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(cc(c1)C)C)CC2)C(=O)C
• Canonical SMILES: Cc1cc(CN2CCC3(CC2)CC(N(C3)C(=O)C)C(=O)O)cc(c1)C
• InChI: InChI=1S/C20H28N2O3/c1-14-8-15(2)10-17(9-14)12-21-6-4-20(5-7-21)11-18(19(24)25)22(13-20)16(3)23/h8-10,18H,4-7,11-13H2,1-3H3,(H,24,25)
• InChIKey: TYFHBCWHQRLPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(3,5-dimethylbenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6841705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48565546
• LogD (pH = 7.4): -0.4844809
• Log P: -0.4820203
• 摩尔折射率: 97.7198 cm^3
• 极化性: 37.74274 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: 1.94
• LOG S: -3.37
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3