3-[(3'aS,6'aR)-7-chloro-2,4',6'-trioxo-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid

• ChemBase编号: 212670
• 分子式: C24H22ClN3O5
• 平均质量: 467.90158
• 单一同位素质量: 467.1247985
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCC(=O)O)C(=O)Nc2c1cccc2Cl
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1Cl
• InChI: InChI=1S/C24H22ClN3O5/c25-15-8-4-7-14-20(15)26-23(33)24(14)19-18(16(27-24)9-10-17(29)30)21(31)28(22(19)32)12-11-13-5-2-1-3-6-13/h1-8,16,18-19,27H,9-12H2,(H,26,33)(H,29,30)/t16?,18-,19+,24?/m1/s1
• InChIKey: XBLIIVRKXYZZPP-VETPGCHDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-7-chloro-2,4',6'-trioxo-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid
• IUPAC传统名: 3-[(3'aS,6'aR)-7-chloro-2,4',6'-trioxo-5'-(2-phenylethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid

登记号

• PubChem SID: 164268580
• PubChem CID: 16404589

理论计算性质

• Acid pKa: 3.629932
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.24143744
• LogD (pH = 7.4): -0.31214514
• Log P: -0.24044473
• 摩尔折射率: 120.0554 cm^3
• 极化性: 46.307243 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds