(11S)-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: 186030
• 分子式: C19H14N2O3
• 平均质量: 318.32606
• 单一同位素质量: 318.10044232
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)O)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: OC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C19H14N2O3/c22-18-12-7-2-1-6-11(12)17-16-13(9-15(19(23)24)21(17)18)10-5-3-4-8-14(10)20-16/h1-8,15,17,20H,9H2,(H,23,24)/t15-,17?/m0/s1
• InChIKey: NMSSNEBLDWGZIO-MYJWUSKBSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-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)-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: 164241940
• PubChem CID: 16396449

理论计算性质

• Acid pKa: 3.6973865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7539622
• LogD (pH = 7.4): -0.7512288
• Log P: 2.555297
• 摩尔折射率: 87.8707 cm^3
• 极化性: 34.360035 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1
• 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