methyl 2-[(3S,3'aR,8'aS,8'bS)-7-chloro-5-methyl-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]benzoate

• ChemBase编号: 209093
• 分子式: C25H22ClN3O5
• 平均质量: 479.91228
• 单一同位素质量: 479.1247985
• SMILES: N1(C(=O)[C@H]2[C@@]3(N4[C@H]([C@H]2C1=O)CCC4)C(=O)Nc1c3cc(cc1Cl)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(C)cc2Cl
• InChI: InChI=1S/C25H22ClN3O5/c1-12-10-14-20(15(26)11-12)27-24(33)25(14)19-18(17-8-5-9-28(17)25)21(30)29(22(19)31)16-7-4-3-6-13(16)23(32)34-2/h3-4,6-7,10-11,17-19H,5,8-9H2,1-2H3,(H,27,33)/t17-,18+,19-,25+/m0/s1
• InChIKey: VAVWPDXNBGDOPI-WKGYELDXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3S,3'aR,8'aS,8'bS)-7-chloro-5-methyl-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]benzoate
• IUPAC传统名: methyl 2-[(3S,3'aR,8'aS,8'bS)-7-chloro-5-methyl-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]benzoate

登记号

• PubChem SID: 164265003
• PubChem CID: 16402600

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.263595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7395831
• LogD (pH = 7.4): 3.0516667
• Log P: 3.1778512
• 摩尔折射率: 124.8286 cm^3
• 极化性: 47.55044 Å^3
• 极化表面积: 96.02 Å^2

分子性质

产品相关信息

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