4-[(3aR,4S,8aS,8bS)-4-benzoyl-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-2-yl]phenyl acetate

• ChemBase编号: 193947
• 分子式: C24H22N2O5
• 平均质量: 418.44188
• 单一同位素质量: 418.15287181
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)c1ccc(OC(=O)C)cc1)[C@H]1N([C@@H]2C(=O)c2ccccc2)CCC1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1N([C@@H]2C(=O)c2ccccc2)CCC1
• InChI: InChI=1S/C24H22N2O5/c1-14(27)31-17-11-9-16(10-12-17)26-23(29)19-18-8-5-13-25(18)21(20(19)24(26)30)22(28)15-6-3-2-4-7-15/h2-4,6-7,9-12,18-21H,5,8,13H2,1H3/t18-,19+,20+,21-/m0/s1
• InChIKey: DTLRGXPHNQYASR-BQJUDKOJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,4S,8aS,8bS)-4-benzoyl-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-2-yl]phenyl acetate
• IUPAC传统名: 4-[(3aR,4S,8aS,8bS)-4-benzoyl-1,3-dioxo-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-2-yl]phenyl acetate

登记号

• PubChem SID: 164249857
• PubChem CID: 16398206

理论计算性质

• Acid pKa: 12.708758
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.034155007
• LogD (pH = 7.4): 1.7209504
• Log P: 2.156921
• 摩尔折射率: 111.1102 cm^3
• 极化性: 43.44102 Å^3
• 极化表面积: 83.99 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