(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

• ChemBase编号: 217730
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• InChI: InChI=1S/C27H34N4O4/c1-17(2)25(26(32)28-11-9-19-15-29-22-8-6-5-7-21(19)22)30-27(33)31-12-10-18-13-23(34-3)24(35-4)14-20(18)16-31/h5-8,13-15,17,25,29H,9-12,16H2,1-4H3,(H,28,32)(H,30,33)/t25-/m0/s1
• InChIKey: AINHJPTYGHUIPR-VWLOTQADSA-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-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
• IUPAC传统名: (2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

登记号

• PubChem SID: 164273640
• PubChem CID: 16407726

理论计算性质

• Acid pKa: 14.630889
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.219086
• LogD (pH = 7.4): 3.219086
• Log P: 3.219086
• 摩尔折射率: 135.4284 cm^3
• 极化性: 53.232906 Å^3
• 极化表面积: 95.69 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