2-[(3-acetylphenyl)methyl]-8-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 464522
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cccc(c1)C(=O)C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C22H28N2O4/c1-15(25)18-4-2-3-16(11-18)13-24-14-22(12-19(24)21(27)28)7-9-23(10-8-22)20(26)17-5-6-17/h2-4,11,17,19H,5-10,12-14H2,1H3,(H,27,28)
• InChIKey: VPGHGWFNTUZJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-acetylphenyl)methyl]-8-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[(3-acetylphenyl)methyl]-8-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(3-acetylbenzyl)-8-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.321331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1672363
• LogD (pH = 7.4): -1.1811038
• Log P: -1.1671643
• 摩尔折射率: 105.4394 cm^3
• 极化性: 40.91588 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -4.87
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5