(1S,5R,7R)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 188603
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: [C@@H]12C([C@H]3O[C@@]1(CN(C2=O)Cc1ccccc1)C=C3)(C(=O)O)C
• Canonical SMILES: OC(=O)C1(C)[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccccc1)O2
• InChI: InChI=1S/C17H17NO4/c1-16(15(20)21)12-7-8-17(22-12)10-18(14(19)13(16)17)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3,(H,20,21)/t12-,13-,16?,17-/m1/s1
• InChIKey: YNJJBKGMDPSRKI-ZXUCUJMGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,7R)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: (1S,5R,7R)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid

登记号

• PubChem SID: 164244513
• PubChem CID: 16397148

理论计算性质

• Acid pKa: 4.1138415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.035476644
• LogD (pH = 7.4): -1.6541706
• Log P: 1.4360164
• 摩尔折射率: 79.0651 cm^3
• 极化性: 30.598043 Å^3
• 极化表面积: 66.84 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: Derivatives & analogs of Natural Compounds