methyl (2S)-2-[(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]propanoate

• ChemBase编号: 217327
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C22H26N2O5/c1-14(21(25)29-4)23-22(26)24-11-10-16-12-18(27-2)19(28-3)13-17(16)20(24)15-8-6-5-7-9-15/h5-9,12-14,20H,10-11H2,1-4H3,(H,23,26)/t14-,20?/m0/s1
• InChIKey: ABAJMXONUIGWHZ-PVCZSOGJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]propanoate
• IUPAC传统名: methyl (2S)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoate

登记号

• PubChem SID: 164273237
• PubChem CID: 16407390

理论计算性质

• Acid pKa: 14.445262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7330952
• LogD (pH = 7.4): 2.7330952
• Log P: 2.7330952
• 摩尔折射率: 108.3117 cm^3
• 极化性: 42.07746 Å^3
• 极化表面积: 77.1 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

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds