(1'S,3R,3'S,7'aS)-1'-(3,4-dimethoxybenzoyl)-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: 212455
• 分子式: C30H27N3O5
• 平均质量: 509.55248
• 单一同位素质量: 509.19507098
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(c(cc1)OC)OC)CCC4)C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C30H27N3O5/c1-37-23-14-13-17(16-24(23)38-2)26(34)25-22-12-7-15-33(22)30(19-9-4-6-11-21(19)32-28(30)36)29(25)18-8-3-5-10-20(18)31-27(29)35/h3-6,8-11,13-14,16,22,25H,7,12,15H2,1-2H3,(H,31,35)(H,32,36)/t22-,25-,29+,30+/m0/s1
• InChIKey: IWFBVFXBYUHHJW-RRWMQESRSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,3R,3'S,7'aS)-1'-(3,4-dimethoxybenzoyl)-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'-(3,4-dimethoxybenzoyl)-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: 164268365
• PubChem CID: 16404469

理论计算性质

• Acid pKa: 10.98112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2043489
• LogD (pH = 7.4): 2.9001286
• Log P: 3.360033
• 摩尔折射率: 143.0974 cm^3
• 极化性: 54.023346 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

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