2-[5-methyl-4-({[2-methyl-5-(propan-2-yl)cyclohexyl]oxy}carbonyl)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]acetic acid

• ChemBase编号: 191535
• 分子式: C18H27NO5
• 平均质量: 337.41068
• 单一同位素质量: 337.18892297
• SMILES: C1(=C(NC(=O)C1CC(=O)O)C)C(=O)OC1CC(CCC1C)C(C)C
• Canonical SMILES: OC(=O)CC1C(=O)NC(=C1C(=O)OC1CC(CCC1C)C(C)C)C
• InChI: InChI=1S/C18H27NO5/c1-9(2)12-6-5-10(3)14(7-12)24-18(23)16-11(4)19-17(22)13(16)8-15(20)21/h9-10,12-14H,5-8H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: SGYAKRVFPBSDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-4-({[2-methyl-5-(propan-2-yl)cyclohexyl]oxy}carbonyl)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]acetic acid
• IUPAC传统名: (4-{[(5-isopropyl-2-methylcyclohexyl)oxy]carbonyl}-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetic acid

登记号

• PubChem SID: 164247445
• PubChem CID: 2835861

理论计算性质

• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.142824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7962143
• LogD (pH = 7.4): -0.9024468
• Log P: 2.1691537
• 摩尔折射率: 88.9633 cm^3
• 极化性: 34.723152 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds