3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanoic acid

• ChemBase编号: 219529
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CCC(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-26-14-4-2-13(3-5-14)19(8-10-27-11-9-19)12-21-17(24)15(20-18(21)25)6-7-16(22)23/h2-5,15H,6-12H2,1H3,(H,20,25)(H,22,23)/t15-/m0/s1
• InChIKey: HIONKCQPRCROCQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanoic acid
• IUPAC传统名: 3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanoic acid

登记号

• PubChem SID: 164275439
• PubChem CID: 16409431

理论计算性质

• LogD (pH = 7.4): -2.3991842
• Log P: 0.76498955
• 摩尔折射率: 95.4769 cm^3
• 极化性: 37.211662 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.991109
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7530307

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds