(2'S)-2'-(4-chlorobenzoyl)-7,8-dioxaspiro[bicyclo[3.2.1]octane-2,1'-cyclopropane]-3',3'-dicarbonitrile

• ChemBase编号: 223100
• 分子式: C17H13ClN2O3
• 平均质量: 328.74972
• 单一同位素质量: 328.06146997
• SMILES: C1(C2([C@H]1C(=O)c1ccc(cc1)Cl)C1OC(CO1)CC2)(C#N)C#N
• Canonical SMILES: N#CC1(C#N)[C@@H](C21CCC1OC2OC1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H13ClN2O3/c18-11-3-1-10(2-4-11)13(21)14-16(8-19,9-20)17(14)6-5-12-7-22-15(17)23-12/h1-4,12,14-15H,5-7H2/t12?,14-,15?,17?/m0/s1
• InChIKey: YBGTXIWVFNFQLD-WWVLXLEQSA-N

名称和登记号

名称

• IUPAC标准名: (2'S)-2'-(4-chlorobenzoyl)-7,8-dioxaspiro[bicyclo[3.2.1]octane-2,1'-cyclopropane]-3',3'-dicarbonitrile
• IUPAC传统名: (2'S)-2'-(4-chlorobenzoyl)-7,8-dioxaspiro[bicyclo[3.2.1]octane-2,1'-cyclopropane]-3',3'-dicarbonitrile

登记号

• PubChem SID: 164279010
• PubChem CID: 45490693

理论计算性质

• Acid pKa: 5.987972
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9675562
• LogD (pH = 7.4): 0.74132925
• Log P: 2.0886855
• 摩尔折射率: 80.9828 cm^3
• 极化性: 31.484222 Å^3
• 极化表面积: 83.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds