(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide

• ChemBase编号: 218168
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H33N3O5/c1-16(2)23(24(29)26-14-17-6-8-20(31-3)9-7-17)27-25(30)28-11-10-18-12-21(32-4)22(33-5)13-19(18)15-28/h6-9,12-13,16,23H,10-11,14-15H2,1-5H3,(H,26,29)(H,27,30)/t23-/m0/s1
• InChIKey: TUOPMTVCAUZSBZ-QHCPKHFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274078
• PubChem CID: 16408146

理论计算性质

• Acid pKa: 14.314991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6739914
• LogD (pH = 7.4): 2.6739914
• Log P: 2.6739914
• 摩尔折射率: 126.0501 cm^3
• 极化性: 48.721046 Å^3
• 极化表面积: 89.13 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

• 分类: Derivatives & analogs of Natural Compounds