(1S,7R)-3-(6-methylhept-5-en-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 189120
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: C12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)C(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC(N1C[C@@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)O)C)C
• InChI: InChI=1S/C17H23NO4/c1-10(2)5-4-6-11(3)18-9-17-8-7-12(22-17)13(16(20)21)14(17)15(18)19/h5,7-8,11-14H,4,6,9H2,1-3H3,(H,20,21)/t11?,12-,13?,14?,17-/m1/s1
• InChIKey: AYRGGDSIYYYSRA-YYNFIWBZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,7R)-3-(6-methylhept-5-en-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: (1S,7R)-3-(6-methylhept-5-en-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid

登记号

• PubChem SID: 164245030
• PubChem CID: 16397254

理论计算性质

• Acid pKa: 4.209158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35655743
• LogD (pH = 7.4): -1.3606247
• Log P: 1.66658
• 摩尔折射率: 82.8445 cm^3
• 极化性: 31.813791 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Rare Derivatives of Natural Compounds