(1S,13R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid

• ChemBase编号: 208553
• 分子式: C16H13NO5
• 平均质量: 299.27812
• 单一同位素质量: 299.07937252
• SMILES: N12C(=O)[C@H]3[C@@]4(C1OCc1c2cccc1)O[C@H](C3C(=O)O)C=C4
• Canonical SMILES: OC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N1C3OCc3c1cccc3)O2
• InChI: InChI=1S/C16H13NO5/c18-13-12-11(14(19)20)10-5-6-16(12,22-10)15-17(13)9-4-2-1-3-8(9)7-21-15/h1-6,10-12,15H,7H2,(H,19,20)/t10-,11?,12+,15?,16+/m1/s1
• InChIKey: JAKDDXGVWGWOEV-XGLFVICMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,13R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.0^1,^1^3.0^2,^1^1.0^5,^1^0]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid
• IUPAC传统名: (1S,13R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.0^1,^1^3.0^2,^1^1.0^5,^1^0]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid

登记号

• PubChem SID: 164264463
• PubChem CID: 16402315

理论计算性质

• Acid pKa: 3.7958593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86257756
• LogD (pH = 7.4): -2.4206624
• Log P: 0.8436173
• 摩尔折射率: 74.0648 cm^3
• 极化性: 28.768 Å^3
• 极化表面积: 76.07 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: Derivatives & analogs of Natural Compounds