2-acetyl-8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 698548
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C/C(=C/c1ccccc1)/C)CC2)C(=O)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C21H28N2O3/c1-16(12-18-6-4-3-5-7-18)14-22-10-8-21(9-11-22)13-19(20(25)26)23(15-21)17(2)24/h3-7,12,19H,8-11,13-15H2,1-2H3,(H,25,26)/b16-12+
• InChIKey: KAIWBUYJSDTJPY-FOWTUZBSSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6456192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6582795
• LogD (pH = 7.4): -0.662666
• Log P: -0.6551271
• 摩尔折射率: 102.238 cm^3
• 极化性: 39.570457 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: 2.29
• LOG S: -3.75
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4