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

• ChemBase编号: 585125
• 分子式: C18H21ClN2O5
• 平均质量: 380.82274
• 单一同位素质量: 380.11389946
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)COc1c(Cl)cccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)COc1ccccc1Cl)C
• InChI: InChI=1S/C18H21ClN2O5/c1-20-15(22)10-12(17(24)25)18(20)6-8-21(9-7-18)16(23)11-26-14-5-3-2-4-13(14)19/h2-5,12H,6-11H2,1H3,(H,24,25)
• InChIKey: GCXYLTYVJPXHDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9691162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2180214
• LogD (pH = 7.4): -2.855381
• Log P: 0.32113618
• 摩尔折射率: 93.6193 cm^3
• 极化性: 36.599064 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.99
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4