methyl 2-[(3S,3'aR,8'aS,8'bS)-7-ethyl-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: 209851
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: N1(C(=O)[C@H]2[C@@]3(N4[C@H]([C@H]2C1=O)CCC4)C(=O)Nc1c3cccc1CC)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)Nc2c1cccc2CC
• InChI: InChI=1S/C26H25N3O5/c1-3-14-8-6-10-16-21(14)27-25(33)26(16)20-19(18-12-7-13-28(18)26)22(30)29(23(20)31)17-11-5-4-9-15(17)24(32)34-2/h4-6,8-11,18-20H,3,7,12-13H2,1-2H3,(H,27,33)/t18-,19+,20-,26+/m0/s1
• InChIKey: BVXVJDXDVZXLNT-GTPNXJITSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3S,3'aR,8'aS,8'bS)-7-ethyl-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-ethyl-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: 164265761
• PubChem CID: 16402989

理论计算性质

• Acid pKa: 11.4484005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.855792
• LogD (pH = 7.4): 2.5543642
• Log P: 3.0183752
• 摩尔折射率: 124.6248 cm^3
• 极化性: 47.463467 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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