8-acetyl-2-(4-methylnaphthalene-1-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 629132
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(=O)c2c3c(c(cc2)C)cccc3)C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1ccc(c3c1cccc3)C)CCN(CC2)C(=O)C
• InChI: InChI=1S/C23H26N2O4/c1-15-7-8-19(18-6-4-3-5-17(15)18)21(27)25-14-23(13-20(25)22(28)29)9-11-24(12-10-23)16(2)26/h3-8,20H,9-14H2,1-2H3,(H,28,29)
• InChIKey: SNPMZRVDBSLNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-(4-methylnaphthalene-1-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-(4-methylnaphthalene-1-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-(4-methyl-1-naphthoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0220447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59451073
• LogD (pH = 7.4): -1.0634475
• Log P: 2.0828452
• 摩尔折射率: 109.4579 cm^3
• 极化性: 42.946487 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.26
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2