(2'S,3R,3'S,7'aS)-2'-benzoyl-6'',7''-dimethyl-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: 210638
• 分子式: C30H27N3O3
• 平均质量: 477.55368
• 单一同位素质量: 477.20524174
• SMILES: [C@]12([C@@H]([C@]3(N4[C@H]1CCC4)c1c(NC3=O)c(c(cc1)C)C)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1C)NC(=O)[C@]12N2CCC[C@H]2[C@]2([C@@H]1C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C30H27N3O3/c1-17-14-15-21-24(18(17)2)32-28(36)30(21)26(25(34)19-9-4-3-5-10-19)29(23-13-8-16-33(23)30)20-11-6-7-12-22(20)31-27(29)35/h3-7,9-12,14-15,23,26H,8,13,16H2,1-2H3,(H,31,35)(H,32,36)/t23-,26-,29+,30+/m0/s1
• InChIKey: OEMOBXILVBMUHM-FKPFRUIKSA-N

名称和登记号

名称

• IUPAC标准名: (2'S,3R,3'S,7'aS)-2'-benzoyl-6'',7''-dimethyl-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'-benzoyl-6'',7''-dimethyl-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: 164266548
• PubChem CID: 16403410

理论计算性质

• 摩尔折射率: 140.2534 cm^3
• 极化性: 52.50877 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: true
• Acid pKa: 7.5461373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2948935
• LogD (pH = 7.4): 3.9277499
• Log P: 4.185298

分子性质

产品相关信息

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