ethyl 4-[(3'aR,6'aS)-4',6',12-trioxo-3'-(propan-2-yl)-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate

• ChemBase编号: 221434
• 分子式: C32H28N4O5
• 平均质量: 548.58852
• 单一同位素质量: 548.20597002
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccc(C(=O)OCC)cc4)C(N3)C(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(NC2C(C)C)c2nc3ccccc3c(=O)n2c2c1cccc2
• InChI: InChI=1S/C32H28N4O5/c1-4-41-30(40)18-13-15-19(16-14-18)35-28(38)24-25(29(35)39)32(34-26(24)17(2)3)21-10-6-8-12-23(21)36-27(37)20-9-5-7-11-22(20)33-31(32)36/h5-17,24-26,34H,4H2,1-3H3/t24-,25-,26?,32?/m1/s1
• InChIKey: JGESCIUGARWNKA-XMCZAMSRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3'aR,6'aS)-4',6',12-trioxo-3'-(propan-2-yl)-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate
• IUPAC传统名: ethyl 4-[(3'aR,6'aS)-3'-isopropyl-4',6',12-trioxo-2',3',3'a,6'a-tetrahydrospiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate

登记号

• PubChem SID: 164277344
• PubChem CID: 42648808

理论计算性质

• Acid pKa: 12.087354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.576049
• LogD (pH = 7.4): 4.0856442
• Log P: 4.3167696
• 摩尔折射率: 151.7829 cm^3
• 极化性: 57.790367 Å^3
• 极化表面积: 108.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds