2-[8-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase编号: 835015
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCC2(OC(=O)N(C2)CC(=O)O)CC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCC2(CC1)CN(C(=O)O2)CC(=O)O
• InChI: InChI=1S/C20H22N4O5/c1-13-16(22-17(21-13)14-5-3-2-4-6-14)18(27)23-9-7-20(8-10-23)12-24(11-15(25)26)19(28)29-20/h2-6H,7-12H2,1H3,(H,21,22)(H,25,26)
• InChIKey: BTRDRTSXBCJENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC传统名: [8-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: {8-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2368493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1803068
• LogD (pH = 7.4): -2.5240886
• Log P: 0.049993206
• 摩尔折射率: 113.115 cm^3
• 极化性: 39.62482 Å^3
• 极化表面积: 115.83 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.43
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 4