4-[(3S,3'aR,8'aS,8'bS)-5,7-dimethyl-1',2,3'-trioxo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl acetate

• ChemBase编号: 203848
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1C)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(C)cc2C
• InChI: InChI=1S/C26H25N3O5/c1-13-11-14(2)22-18(12-13)26(25(33)27-22)21-20(19-5-4-10-28(19)26)23(31)29(24(21)32)16-6-8-17(9-7-16)34-15(3)30/h6-9,11-12,19-21H,4-5,10H2,1-3H3,(H,27,33)/t19-,20+,21-,26+/m0/s1
• InChIKey: NSFCZYVYLZWZDW-KKPNIWNPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,3'aR,8'aS,8'bS)-5,7-dimethyl-1',2,3'-trioxo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl acetate
• IUPAC传统名: 4-[(3S,3'aR,8'aS,8'bS)-5,7-dimethyl-1',2,3'-trioxo-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl acetate

登记号

• PubChem SID: 164259758
• PubChem CID: 16400964

理论计算性质

• Acid pKa: 11.49609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28020945
• LogD (pH = 7.4): 2.0356967
• Log P: 2.691012
• 摩尔折射率: 124.1721 cm^3
• 极化性: 47.39275 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3
• 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