methyl (3S)-2-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase编号: 214478
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: N1(C(=O)N[C@H](C(=O)OC)Cc2ccccc2)[C@@H](Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1Cc2ccccc2C[C@H]1C(=O)OC)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O5/c1-28-20(25)18(12-15-8-4-3-5-9-15)23-22(27)24-14-17-11-7-6-10-16(17)13-19(24)21(26)29-2/h3-11,18-19H,12-14H2,1-2H3,(H,23,27)/t18-,19-/m0/s1
• InChIKey: SGXINNDCUMDBNI-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC传统名: methyl (3S)-2-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-3,4-dihydro-1H-isoquinoline-3-carboxylate

登记号

• PubChem SID: 164270388
• PubChem CID: 7096935

理论计算性质

• Acid pKa: 13.984776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7563577
• LogD (pH = 7.4): 2.7563574
• Log P: 2.7563577
• 摩尔折射率: 106.3205 cm^3
• 极化性: 41.497887 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 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