1-methyl-2-oxo-8-[(4-phenylphenyl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 858898
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H26N2O3/c1-24-21(26)15-20(22(27)28)23(24)11-13-25(14-12-23)16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,27,28)
• InChIKey: IVYDLSDKWCAWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-[(4-phenylphenyl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-[(4-phenylphenyl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(biphenyl-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8992693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39134017
• LogD (pH = 7.4): -0.39614332
• Log P: -0.3856466
• 摩尔折射率: 108.33 cm^3
• 极化性: 43.324215 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: 3.08
• LOG S: -4.59
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4