4-[(3S,3'aR,8'aS,8'bS)-5-bromo-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: 199386
• 分子式: C24H20BrN3O5
• 平均质量: 510.3367
• 单一同位素质量: 509.05863276
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(Br)cc2
• InChI: InChI=1S/C24H20BrN3O5/c1-12(29)33-15-7-5-14(6-8-15)28-21(30)19-18-3-2-10-27(18)24(20(19)22(28)31)16-11-13(25)4-9-17(16)26-23(24)32/h4-9,11,18-20H,2-3,10H2,1H3,(H,26,32)/t18-,19+,20-,24+/m0/s1
• InChIKey: ACKCYGFTOUKEJR-CMCWBKRRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,3'aR,8'aS,8'bS)-5-bromo-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-bromo-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: 164255296
• PubChem CID: 16399396

理论计算性质

• Acid pKa: 11.465993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3938378
• LogD (pH = 7.4): 2.3813515
• Log P: 2.4329216
• 摩尔折射率: 121.7125 cm^3
• 极化性: 46.718777 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: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds