methyl (2S)-2-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 217401
• 分子式: C25H32N2O6
• 平均质量: 456.53138
• 单一同位素质量: 456.22603675
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)N[C@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C25H32N2O6/c1-15(2)22(24(28)33-6)26-25(29)27-12-11-17-13-20(31-4)21(32-5)14-19(17)23(27)16-7-9-18(30-3)10-8-16/h7-10,13-15,22-23H,11-12H2,1-6H3,(H,26,29)/t22-,23?/m0/s1
• InChIKey: RFHRSVZIKIESPZ-NQCNTLBGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273311
• PubChem CID: 16407444

理论计算性质

• Acid pKa: 13.997601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4629192
• LogD (pH = 7.4): 3.462919
• Log P: 3.4629192
• 摩尔折射率: 123.7705 cm^3
• 极化性: 48.283615 Å^3
• 极化表面积: 86.33 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds