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

• ChemBase编号: 564121
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCCOc1ccccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCCOc1ccccc1)C
• InChI: InChI=1S/C20H26N2O5/c1-21-18(24)14-16(19(25)26)20(21)9-11-22(12-10-20)17(23)8-5-13-27-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,25,26)
• InChIKey: NPUBAVFIXWNRTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2184877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.058443
• LogD (pH = 7.4): -2.7780297
• Log P: 0.24276543
• 摩尔折射率: 98.2689 cm^3
• 极化性: 38.313694 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6