(5S)-5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 228007
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)N1Cc2c(CC1)cccc2)CCc1ccccc1
• Canonical SMILES: O=C1N[C@H](C(=O)N1CCc1ccccc1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O3/c27-21(25-14-13-18-8-4-5-9-19(18)16-25)11-10-20-22(28)26(23(29)24-20)15-12-17-6-2-1-3-7-17/h1-9,20H,10-16H2,(H,24,29)/t20-/m0/s1
• InChIKey: WEHFLKQXGNTIIT-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione

登记号

• PubChem SID: 164283917
• PubChem CID: 71755125

理论计算性质

• Acid pKa: 11.956423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.406974
• LogD (pH = 7.4): 2.4069626
• Log P: 2.4069746
• 摩尔折射率: 110.1325 cm^3
• 极化性: 42.34354 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds