4-({2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzoic acid

• ChemBase编号: 676670
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C(=O)O)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2ccc(cc2)C(=O)O)CCC1=O
• InChI: InChI=1S/C19H26N2O3/c1-2-21-14-19(8-7-17(21)22)9-11-20(12-10-19)13-15-3-5-16(6-4-15)18(23)24/h3-6H,2,7-14H2,1H3,(H,23,24)
• InChIKey: MZXHBFLZSNGYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzoic acid
• IUPAC传统名: 4-({2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzoic acid
• 别名: 4-[(2-ethyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6678557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9203698
• LogD (pH = 7.4): -0.92271686
• Log P: -0.9169878
• 摩尔折射率: 93.7676 cm^3
• 极化性: 36.026176 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: 2.16
• LOG S: -3.45
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4