(3S,3'aR,8'aS,8'bS)-7-chloro-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-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: 210346
• 分子式: C25H22ClN3O5
• 平均质量: 479.91228
• 单一同位素质量: 479.1247985
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H22ClN3O5/c1-12-9-14-21(15(26)10-12)27-24(32)25(14)20-19(16-3-2-6-28(16)25)22(30)29(23(20)31)13-4-5-17-18(11-13)34-8-7-33-17/h4-5,9-11,16,19-20H,2-3,6-8H2,1H3,(H,27,32)/t16-,19+,20-,25+/m0/s1
• InChIKey: MDTOGXSDUDCCGZ-KHTISZTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-7-chloro-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-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)-7-chloro-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-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: 164266256
• PubChem CID: 16403245

理论计算性质

• Acid pKa: 11.28012
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1639777
• LogD (pH = 7.4): 2.537142
• Log P: 2.6875067
• 摩尔折射率: 123.7607 cm^3
• 极化性: 47.441017 Å^3
• 极化表面积: 88.18 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: Stereoisomers (9:1)
• 分类: Derivatives & analogs of Natural Compounds