(1'S,3R,3'S,7'aS)-1'-(2H-1,3-benzodioxole-5-carbonyl)-5'',7''-dimethyl-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: 212216
• 分子式: C31H27N3O5
• 平均质量: 521.56318
• 单一同位素质量: 521.19507098
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc5c(OCO5)cc1)CCC4)C(=O)Nc1c3cc(cc1C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H27N3O5/c1-16-12-17(2)26-20(13-16)31(29(37)33-26)30(19-6-3-4-7-21(19)32-28(30)36)25(22-8-5-11-34(22)31)27(35)18-9-10-23-24(14-18)39-15-38-23/h3-4,6-7,9-10,12-14,22,25H,5,8,11,15H2,1-2H3,(H,32,36)(H,33,37)/t22-,25-,30+,31+/m0/s1
• InChIKey: SIUOYTKNFZJECV-JZMUPVMCSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,3R,3'S,7'aS)-1'-(2H-1,3-benzodioxole-5-carbonyl)-5'',7''-dimethyl-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'-(2H-1,3-benzodioxole-5-carbonyl)-5'',7''-dimethyl-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: 164268126
• PubChem CID: 16404322

理论计算性质

• Acid pKa: 10.950059
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9736605
• LogD (pH = 7.4): 3.7181773
• Log P: 4.325452
• 摩尔折射率: 146.0203 cm^3
• 极化性: 54.982533 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 2
• 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