8-[2-(3-chlorophenyl)acetyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 489189
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H21ClN2O4/c1-20-15(22)11-14(17(24)25)18(20)5-7-21(8-6-18)16(23)10-12-3-2-4-13(19)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,24,25)
• InChIKey: NVRVVGCFSQFNSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.081738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79261297
• LogD (pH = 7.4): -2.4717584
• Log P: 0.6385724
• 摩尔折射率: 92.3791 cm^3
• 极化性: 35.851852 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.23
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3