(1'S,3R,3'S,7'aS)-5''-chloro-1'-(4-methoxybenzoyl)-7''-methyl-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: 213274
• 分子式: C30H26ClN3O4
• 平均质量: 527.99814
• 单一同位素质量: 527.16118401
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccc(cc1)OC)CCC4)C(=O)Nc1c3cc(cc1C)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(Cl)cc1C
• InChI: InChI=1S/C30H26ClN3O4/c1-16-14-18(31)15-21-25(16)33-28(37)30(21)29(20-6-3-4-7-22(20)32-27(29)36)24(23-8-5-13-34(23)30)26(35)17-9-11-19(38-2)12-10-17/h3-4,6-7,9-12,14-15,23-24H,5,8,13H2,1-2H3,(H,32,36)(H,33,37)/t23-,24-,29+,30+/m0/s1
• InChIKey: UOHDJPJLYDVYTD-BAAZAXTHSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,3R,3'S,7'aS)-5''-chloro-1'-(4-methoxybenzoyl)-7''-methyl-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)-5''-chloro-1'-(4-methoxybenzoyl)-7''-methyl-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: 164269184
• PubChem CID: 16404966

理论计算性质

• Acid pKa: 11.110425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9751475
• LogD (pH = 7.4): 4.4382873
• Log P: 4.6351705
• 摩尔折射率: 146.4802 cm^3
• 极化性: 55.136562 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 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