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

• ChemBase编号: 425520
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1ccc(CC(C)C)cc1)CC2)C(=O)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)C
• InChI: InChI=1S/C22H32N2O3/c1-16(2)12-18-4-6-19(7-5-18)14-23-10-8-22(9-11-23)13-20(21(26)27)24(15-22)17(3)25/h4-7,16,20H,8-15H2,1-3H3,(H,26,27)
• InChIKey: TWCCDLDPSSUBSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.657516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17762855
• LogD (pH = 7.4): 0.17604922
• Log P: 0.18094966
• 摩尔折射率: 106.4292 cm^3
• 极化性: 41.499454 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.38
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5