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

• ChemBase编号: 217235
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: N1(C(=O)N[C@H](C(=O)OC)CC(C)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)CC(C)C
• InChI: InChI=1S/C25H32N2O5/c1-16(2)13-20(24(28)32-5)26-25(29)27-12-11-18-14-21(30-3)22(31-4)15-19(18)23(27)17-9-7-6-8-10-17/h6-10,14-16,20,23H,11-13H2,1-5H3,(H,26,29)/t20-,23?/m0/s1
• InChIKey: UTCMJHDRMNTMGI-AJZOCDQUSA-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]-4-methylpentanoate
• IUPAC传统名: methyl (2S)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoate

登记号

• PubChem SID: 164273145
• PubChem CID: 16407330

理论计算性质

• Acid pKa: 14.564899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9872053
• LogD (pH = 7.4): 3.9872053
• Log P: 3.9872053
• 摩尔折射率: 121.9853 cm^3
• 极化性: 47.59219 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 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