methyl 5,6-dimethoxy-3-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamido}-1H-indole-2-carboxylate

• ChemBase编号: 189005
• 分子式: C25H28N4O6
• 平均质量: 480.51302
• 单一同位素质量: 480.20088464
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H28N4O6/c1-33-19-8-16-17(9-20(19)34-2)26-24(25(32)35-3)23(16)27-21(30)13-28-10-14-7-15(12-28)18-5-4-6-22(31)29(18)11-14/h4-6,8-9,14-15,26H,7,10-13H2,1-3H3,(H,27,30)/t14?,15-/m0/s1
• InChIKey: BHXXJNAYAGRHOP-LOACHALJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5,6-dimethoxy-3-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamido}-1H-indole-2-carboxylate
• IUPAC传统名: methyl 5,6-dimethoxy-3-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamido}-1H-indole-2-carboxylate

登记号

• PubChem SID: 164244915
• PubChem CID: 1789144

理论计算性质

• Acid pKa: 10.817944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19783796
• LogD (pH = 7.4): 1.2075781
• Log P: 1.372377
• 摩尔折射率: 132.5006 cm^3
• 极化性: 50.22828 Å^3
• 极化表面积: 113.2 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: Rare Derivatives of Natural Compounds