(2S)-N-(2H-1,3-benzodioxol-5-yl)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-3-methylpentanamide

• ChemBase编号: 217928
• 分子式: C25H31N3O6
• 平均质量: 469.53014
• 单一同位素质量: 469.22128573
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1cc2c(OCO2)cc1)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)Nc1ccc2c(c1)OCO2)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C25H31N3O6/c1-5-15(2)23(24(29)26-18-6-7-19-22(12-18)34-14-33-19)27-25(30)28-9-8-16-10-20(31-3)21(32-4)11-17(16)13-28/h6-7,10-12,15,23H,5,8-9,13-14H2,1-4H3,(H,26,29)(H,27,30)/t15?,23-/m0/s1
• InChIKey: ISZYBQRNDUGCOW-GMTBNIFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2H-1,3-benzodioxol-5-yl)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-3-methylpentanamide
• IUPAC传统名: (2S)-N-(2H-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanamide

登记号

• PubChem SID: 164273838
• PubChem CID: 16407917

理论计算性质

• Acid pKa: 13.286818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1925602
• LogD (pH = 7.4): 3.1925597
• Log P: 3.1925602
• 摩尔折射率: 126.9006 cm^3
• 极化性: 48.68726 Å^3
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 7
• 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