(1'S,3R,3'S,7'aS)-1'-(1-benzofuran-2-carbonyl)-5''-chloro-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: 213258
• 分子式: C30H22ClN3O4
• 平均质量: 523.96638
• 单一同位素质量: 523.12988388
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1oc5c(c1)cccc5)CCC4)C(=O)Nc1c3cc(cc1)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: Clc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C30H22ClN3O4/c31-17-11-12-21-19(15-17)30(28(37)33-21)29(18-7-2-3-8-20(18)32-27(29)36)25(22-9-5-13-34(22)30)26(35)24-14-16-6-1-4-10-23(16)38-24/h1-4,6-8,10-12,14-15,22,25H,5,9,13H2,(H,32,36)(H,33,37)/t22-,25-,29+,30+/m0/s1
• InChIKey: GDSMCYYNSVCYKW-RRWMQESRSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,3R,3'S,7'aS)-1'-(1-benzofuran-2-carbonyl)-5''-chloro-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'-(1-benzofuran-2-carbonyl)-5''-chloro-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: 164269168
• PubChem CID: 16404958

理论计算性质

• Acid pKa: 9.148325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.964392
• LogD (pH = 7.4): 4.194247
• Log P: 4.358545
• 摩尔折射率: 143.6944 cm^3
• 极化性: 55.229042 Å^3
• 极化表面积: 91.65 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