(1'S,3R,3'S,7'aR)-7''-methyl-1'-(4-methylbenzoyl)-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: 215973
• 分子式: C30H27N3O3
• 平均质量: 477.55368
• 单一同位素质量: 477.20524174
• SMILES: [C@@]12([C@]3(N4[C@@H]([C@H]1C(=O)c1ccc(cc1)C)CCC4)C(=O)Nc1c3cccc1C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)[C@@H]1[C@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1C
• InChI: InChI=1S/C30H27N3O3/c1-17-12-14-19(15-13-17)26(34)24-23-11-6-16-33(23)30(21-9-5-7-18(2)25(21)32-28(30)36)29(24)20-8-3-4-10-22(20)31-27(29)35/h3-5,7-10,12-15,23-24H,6,11,16H2,1-2H3,(H,31,35)(H,32,36)/t23-,24+,29-,30-/m1/s1
• InChIKey: XBZFWBUPXLINMY-XSHKJCDBSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,3R,3'S,7'aR)-7''-methyl-1'-(4-methylbenzoyl)-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'aR)-7''-methyl-1'-(4-methylbenzoyl)-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: 164271883
• PubChem CID: 16406466

理论计算性质

• Acid pKa: 11.075799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2685962
• LogD (pH = 7.4): 4.026874
• Log P: 4.7022185
• 摩尔折射率: 140.2534 cm^3
• 极化性: 52.50864 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