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

• ChemBase编号: 466534
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C(=O)O)cc1)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H30N2O3/c25-20-9-10-22(16-24(20)19-3-1-2-4-19)11-13-23(14-12-22)15-17-5-7-18(8-6-17)21(26)27/h5-8,19H,1-4,9-16H2,(H,26,27)
• InChIKey: ZKFZIMABERDZFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6678932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07752355
• LogD (pH = 7.4): 0.07517706
• Log P: 0.080905974
• 摩尔折射率: 105.4322 cm^3
• 极化性: 40.820206 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: 3.12
• LOG S: -4.57
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4