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

• ChemBase编号: 716885
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)CCCOCc1ccccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CCCOCc1ccccc1)C
• InChI: InChI=1S/C20H28N2O4/c1-21-18(23)14-17(19(24)25)20(21)8-11-22(12-9-20)10-5-13-26-15-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3,(H,24,25)
• InChIKey: IFSSPKAELPCGIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.971575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0285132
• LogD (pH = 7.4): -2.0252242
• Log P: -2.021126
• 摩尔折射率: 99.1027 cm^3
• 极化性: 38.599186 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.67
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7