ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-ethoxyphenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate

• ChemBase编号: 184745
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: [C@@]1([C@H]2N([C@H]([C@@H]1c1ccc(cc1)OCC)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]1c1ccc(cc1)OCC)C(=O)N)C(=O)C
• InChI: InChI=1S/C23H25N3O5/c1-4-30-17-9-6-15(7-10-17)19-20(21(25)28)26-12-16(14(3)27)8-11-18(26)23(19,13-24)22(29)31-5-2/h6-12,18-20H,4-5H2,1-3H3,(H2,25,28)/t18-,19-,20+,23+/m0/s1
• InChIKey: QMNAXMQXFDUTGE-XFGYDDDFSA-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-(4-ethoxyphenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate
• IUPAC传统名: ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate

登记号

• PubChem SID: 164240655
• PubChem CID: 16396074

理论计算性质

• Acid pKa: 13.637696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3425266
• LogD (pH = 7.4): 1.3446379
• Log P: 1.3446646
• 摩尔折射率: 114.1789 cm^3
• 极化性: 43.437595 Å^3
• 极化表面积: 122.72 Å^2
• 可自由旋转的化学键: 8
• 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