(3'aS,6'aR)-3'-benzyl-5,7-dimethyl-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]-2,4',6'-trione

• ChemBase编号: 212080
• 分子式: C30H29N3O3
• 平均质量: 479.56956
• 单一同位素质量: 479.2208918
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)Cc2ccccc2)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1ccccc1)C(=O)N2
• InChI: InChI=1S/C30H29N3O3/c1-18-15-19(2)26-22(16-18)30(29(36)31-26)25-24(23(32-30)17-21-11-7-4-8-12-21)27(34)33(28(25)35)14-13-20-9-5-3-6-10-20/h3-12,15-16,23-25,32H,13-14,17H2,1-2H3,(H,31,36)/t23?,24-,25+,30?/m1/s1
• InChIKey: GJHUCIUAAVMMTF-VSSSQIRHSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-benzyl-5,7-dimethyl-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]-2,4',6'-trione
• IUPAC传统名: (3'aS,6'aR)-3'-benzyl-5,7-dimethyl-5'-(2-phenylethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

登记号

• PubChem SID: 164267990
• PubChem CID: 16404237

理论计算性质

• Acid pKa: 12.842517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1092358
• LogD (pH = 7.4): 3.8413937
• Log P: 4.6632156
• 摩尔折射率: 139.1616 cm^3
• 极化性: 53.27534 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 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