(3'aS,6'aR)-3'-[(5-hydroxy-1H-indol-3-yl)methyl]-5-methyl-5'-phenyl-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: 220361
• 分子式: C29H24N4O4
• 平均质量: 492.52526
• 单一同位素质量: 492.17975527
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)C(N2)Cc2c3c([nH]c2)ccc(c3)O)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)c1ccccc1)Cc1c[nH]c3c1cc(O)cc3)C(=O)N2
• InChI: InChI=1S/C29H24N4O4/c1-15-7-9-22-20(11-15)29(28(37)31-22)25-24(26(35)33(27(25)36)17-5-3-2-4-6-17)23(32-29)12-16-14-30-21-10-8-18(34)13-19(16)21/h2-11,13-14,23-25,30,32,34H,12H2,1H3,(H,31,37)/t23?,24-,25+,29?/m1/s1
• InChIKey: DNLOATWUMHBQPK-SIAIGSQXSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-[(5-hydroxy-1H-indol-3-yl)methyl]-5-methyl-5'-phenyl-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'-[(5-hydroxy-1H-indol-3-yl)methyl]-5-methyl-5'-phenyl-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: 164276271
• PubChem CID: 17572180

理论计算性质

• Acid pKa: 9.573421
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.9459803
• LogD (pH = 7.4): 2.6634429
• Log P: 3.4012916
• 摩尔折射率: 137.5978 cm^3
• 极化性: 53.610172 Å^3
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 3
• 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