(11S)-6,7-dimethoxy-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylic acid

• ChemBase编号: 206896
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)O)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2c2[nH]c3c(c2C[C@H]1C(=O)O)cccc3
• InChI: InChI=1S/C21H18N2O5/c1-27-15-8-7-11-16(19(15)28-2)20(24)23-14(21(25)26)9-12-10-5-3-4-6-13(10)22-17(12)18(11)23/h3-8,14,18,22H,9H2,1-2H3,(H,25,26)/t14-,18?/m0/s1
• InChIKey: NNRWDPOHSYYGEI-PIVQAISJSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-6,7-dimethoxy-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylic acid
• IUPAC传统名: (11S)-6,7-dimethoxy-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylic acid

登记号

• PubChem SID: 164262806
• PubChem CID: 16401716

理论计算性质

• Acid pKa: 3.4520772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20225582
• LogD (pH = 7.4): -1.1491982
• Log P: 2.2399545
• 摩尔折射率: 100.7971 cm^3
• 极化性: 39.413387 Å^3
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 3
• 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