(3S,3'aR,8'aS,8'bS)-2'-(naphthalen-1-yl)-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]-1',2,3'-trione

• ChemBase编号: 194535
• 分子式: C26H21N3O3
• 平均质量: 423.46324
• 单一同位素质量: 423.15829155
• SMILES: N1(C(=O)[C@H]2[C@@]3(N4[C@H]([C@H]2C1=O)CCC4)C(=O)Nc1c3cccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1N(c2cccc3c2cccc3)C(=O)[C@@H]2[C@H]1[C@@H]1CCCN1[C@]12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C26H21N3O3/c30-23-21-20-13-6-14-28(20)26(17-10-3-4-11-18(17)27-25(26)32)22(21)24(31)29(23)19-12-5-8-15-7-1-2-9-16(15)19/h1-5,7-12,20-22H,6,13-14H2,(H,27,32)/t20-,21+,22-,26+/m0/s1
• InChIKey: PYRMPYBBYPZIHI-IMIIHFCZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250445
• PubChem CID: 16398335

理论计算性质

• Acid pKa: 11.458698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6789713
• LogD (pH = 7.4): 2.4272742
• Log P: 3.0463848
• 摩尔折射率: 119.4075 cm^3
• 极化性: 46.912136 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 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