(1'S,3R,3'S,7'aS)-5'',7''-dimethyl-1'-[2-(prop-2-en-1-yloxy)benzoyl]-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: 213194
• 分子式: C33H31N3O4
• 平均质量: 533.61694
• 单一同位素质量: 533.23145649
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(OCC=C)cccc1)CCC4)C(=O)Nc1c3cc(cc1C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(C)cc1C
• InChI: InChI=1S/C33H31N3O4/c1-4-16-40-26-14-8-5-10-21(26)29(37)27-25-13-9-15-36(25)33(23-18-19(2)17-20(3)28(23)35-31(33)39)32(27)22-11-6-7-12-24(22)34-30(32)38/h4-8,10-12,14,17-18,25,27H,1,9,13,15-16H2,2-3H3,(H,34,38)(H,35,39)/t25-,27-,32+,33+/m0/s1
• InChIKey: BESOFPWRKYKTTO-OTJXKMDISA-N

名称和登记号

名称

• IUPAC标准名: (1'S,3R,3'S,7'aS)-5'',7''-dimethyl-1'-[2-(prop-2-en-1-yloxy)benzoyl]-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'',7''-dimethyl-1'-[2-(prop-2-en-1-yloxy)benzoyl]-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: 164269104
• PubChem CID: 16404911

理论计算性质

• Acid pKa: 10.4861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0087256
• LogD (pH = 7.4): 4.7311363
• Log P: 5.275797
• 摩尔折射率: 155.8793 cm^3
• 极化性: 58.46879 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 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