methyl (1R,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(furan-3-yl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate

• ChemBase编号: 186089
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: [C@]1([C@H]2N([C@H]([C@@H]1c1cocc1)C(=O)N)C=C(C=C2)C(=O)C)(C(=O)OC)C#N
• Canonical SMILES: COC(=O)[C@@]1(C#N)[C@@H]2C=CC(=CN2[C@H]([C@@H]1c1cocc1)C(=O)N)C(=O)C
• InChI: InChI=1S/C18H17N3O5/c1-10(22)11-3-4-13-18(9-19,17(24)25-2)14(12-5-6-26-8-12)15(16(20)23)21(13)7-11/h3-8,13-15H,1-2H3,(H2,20,23)/t13-,14-,15+,18-/m0/s1
• InChIKey: KGBSCWYPKMFVKW-AFIMGQEJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(furan-3-yl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate
• IUPAC传统名: methyl (1R,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(furan-3-yl)-3,8a-dihydro-2H-indolizine-1-carboxylate

登记号

• PubChem SID: 164241999
• PubChem CID: 11873212

理论计算性质

• Acid pKa: 13.294284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.071698
• LogD (pH = 7.4): -0.07104239
• Log P: -0.07103453
• 摩尔折射率: 90.7319 cm^3
• 极化性: 34.179726 Å^3
• 极化表面积: 126.63 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

• 分类: Derivatives & analogs of Natural Compounds