4-[(3R,3'S,3'aS,6'aR)-2,4',6'-trioxo-3'-(propan-2-yl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate

• ChemBase编号: 209306
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@@H](N1)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2C(C)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C24H23N3O5/c1-12(2)20-18-19(24(26-20)16-6-4-5-7-17(16)25-23(24)31)22(30)27(21(18)29)14-8-10-15(11-9-14)32-13(3)28/h4-12,18-20,26H,1-3H3,(H,25,31)/t18-,19-,20-,24-/m0/s1
• InChIKey: IQCOJZDMHYTKKF-XHOYROJHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,3'S,3'aS,6'aR)-2,4',6'-trioxo-3'-(propan-2-yl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate
• IUPAC传统名: 4-[(3R,3'S,3'aS,6'aR)-3'-isopropyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate

登记号

• PubChem SID: 164265216
• PubChem CID: 16402710

理论计算性质

• Acid pKa: 11.527825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5341148
• LogD (pH = 7.4): 1.184316
• Log P: 2.1196268
• 摩尔折射率: 114.9982 cm^3
• 极化性: 44.591995 Å^3
• 极化表面积: 104.81 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: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds