(1R,11S)-11-methyl-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylic acid

• ChemBase编号: 195834
• 分子式: C13H15NO5
• 平均质量: 265.2619
• 单一同位素质量: 265.09502259
• SMILES: [C@@]123C(C(=O)N4C1OCCC4)C([C@@](O2)(C=C3)C)C(=O)O
• Canonical SMILES: OC(=O)C1C2C(=O)N3C([C@@]42O[C@@]1(C)C=C4)OCCC3
• InChI: InChI=1S/C13H15NO5/c1-12-3-4-13(19-12)7(8(12)10(16)17)9(15)14-5-2-6-18-11(13)14/h3-4,7-8,11H,2,5-6H2,1H3,(H,16,17)/t7?,8?,11?,12-,13+/m0/s1
• InChIKey: JYQCSJSOEZQAJI-ZNNZDNQRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,11S)-11-methyl-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxylic acid
• IUPAC传统名: (1R,11S)-11-methyl-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxylic acid

登记号

• PubChem SID: 164251744
• PubChem CID: 16398662

理论计算性质

• Acid pKa: 3.9915893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9141154
• LogD (pH = 7.4): -3.5604312
• Log P: -0.39655697
• 摩尔折射率: 63.2672 cm^3
• 极化性: 24.780071 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