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

• ChemBase编号: 212520
• 分子式: C26H21N3O3S
• 平均质量: 455.52824
• 单一同位素质量: 455.13036255
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1sccc1)CCC4)C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1)c1cccs1
• InChI: InChI=1S/C26H21N3O3S/c30-22(20-12-6-14-33-20)21-19-11-5-13-29(19)26(16-8-2-4-10-18(16)28-24(26)32)25(21)15-7-1-3-9-17(15)27-23(25)31/h1-4,6-10,12,14,19,21H,5,11,13H2,(H,27,31)(H,28,32)/t19-,21-,25+,26+/m0/s1
• InChIKey: ZWUYRCJPMLQNLI-JDBHKMHASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268430
• PubChem CID: 16404507

理论计算性质

• Acid pKa: 9.844109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7001477
• LogD (pH = 7.4): 3.2714365
• Log P: 3.5882568
• 摩尔折射率: 127.0609 cm^3
• 极化性: 47.65733 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds