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

• ChemBase编号: 611186
• 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)CCc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-21-18(24)13-16(19(25)26)20(21)8-10-22(11-9-20)17(23)7-6-14-4-3-5-15(12-14)27-2/h3-5,12,16H,6-11,13H2,1-2H3,(H,25,26)
• InChIKey: HEFGFFDAEOFUEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2356534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96358114
• LogD (pH = 7.4): -2.687461
• Log P: 0.32142514
• 摩尔折射率: 98.6385 cm^3
• 极化性: 38.311165 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.15
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5