(3R,3'S,3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(naphthalen-2-yl)-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: 208201
• 分子式: C32H24N4O3
• 平均质量: 512.55796
• 单一同位素质量: 512.18484065
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(cc3)cccc4)[C@@H](N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)cccc3)C(=O)[C@@H]2[C@H]1[C@H](Cc1c[nH]c3c1cccc3)N[C@@]12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C32H24N4O3/c37-29-27-26(16-20-17-33-24-11-5-3-9-22(20)24)35-32(23-10-4-6-12-25(23)34-31(32)39)28(27)30(38)36(29)21-14-13-18-7-1-2-8-19(18)15-21/h1-15,17,26-28,33,35H,16H2,(H,34,39)/t26-,27+,28-,32-/m0/s1
• InChIKey: GEUCIRDPVUBKDK-WPQKMFINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(naphthalen-2-yl)-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: (3R,3'S,3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(naphthalen-2-yl)-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: 164264111
• PubChem CID: 16402130

理论计算性质

• Acid pKa: 11.522277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7572458
• LogD (pH = 7.4): 3.4823484
• Log P: 4.369436
• 摩尔折射率: 147.0259 cm^3
• 极化性: 58.793804 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

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