(2'S,3R,3'S,7'aS)-2'-(4-bromobenzoyl)-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase编号: 194605
• 分子式: C28H22BrN3O3
• 平均质量: 528.39658
• 单一同位素质量: 527.08445358
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cccc1)C(=O)c1ccc(cc1)Br)C(=O)Nc1c2cccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)[C@@H]1[C@]2(C(=O)Nc3c2cccc3)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C28H22BrN3O3/c29-17-13-11-16(12-14-17)23(33)24-27(18-6-1-3-8-20(18)30-25(27)34)22-10-5-15-32(22)28(24)19-7-2-4-9-21(19)31-26(28)35/h1-4,6-9,11-14,22,24H,5,10,15H2,(H,30,34)(H,31,35)/t22-,24-,27+,28+/m0/s1
• InChIKey: BBWUISVRDPZZLH-YRLQWRJRSA-N

名称和登记号

名称

• IUPAC标准名: (2'S,3R,3'S,7'aS)-2'-(4-bromobenzoyl)-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione
• IUPAC传统名: (2'S,3R,3'S,7'aS)-2'-(4-bromobenzoyl)-5',6',7',7'a-tetrahydro-1H,1''H,2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

登记号

• PubChem SID: 164250515
• PubChem CID: 16398347

理论计算性质

• Acid pKa: 7.359695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2157738
• LogD (pH = 7.4): 3.7743897
• Log P: 3.952892
• 摩尔折射率: 137.7938 cm^3
• 极化性: 51.70182 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 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