ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-phenyl-1,2,3,8a-tetrahydroindolizine-1-carboxylate

• ChemBase编号: 185227
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: [C@@]1([C@H]2N([C@H]([C@@H]1c1ccccc1)C(=O)N)C=C(C=C2)C(=O)C)(C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(=CN2[C@H]([C@@H]1c1ccccc1)C(=O)N)C(=O)C
• InChI: InChI=1S/C21H21N3O4/c1-3-28-20(27)21(12-22)16-10-9-15(13(2)25)11-24(16)18(19(23)26)17(21)14-7-5-4-6-8-14/h4-11,16-18H,3H2,1-2H3,(H2,23,26)/t16-,17-,18+,21+/m0/s1
• InChIKey: KMNBBSBGRHKGJN-LXGFNABISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241137
• PubChem CID: 11872993

理论计算性质

• Acid pKa: 13.8202715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1425772
• LogD (pH = 7.4): 1.1454908
• Log P: 1.145528
• 摩尔折射率: 102.9671 cm^3
• 极化性: 39.065544 Å^3
• 极化表面积: 113.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds