(1'S,3R,3'S,7'aS)-7''-chloro-5''-methyl-1'-[4-(propan-2-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: 214961
• 分子式: C32H30ClN3O4
• 平均质量: 556.0513
• 单一同位素质量: 555.19248414
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccc(OC(C)C)cc1)CCC4)C(=O)Nc1c3cc(cc1Cl)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(C)cc1Cl)C
• InChI: InChI=1S/C32H30ClN3O4/c1-17(2)40-20-12-10-19(11-13-20)28(37)26-25-9-6-14-36(25)32(22-15-18(3)16-23(33)27(22)35-30(32)39)31(26)21-7-4-5-8-24(21)34-29(31)38/h4-5,7-8,10-13,15-17,25-26H,6,9,14H2,1-3H3,(H,34,38)(H,35,39)/t25-,26-,31+,32+/m0/s1
• InChIKey: YEKWPWNFSXDCDC-BANVDVKSSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,3R,3'S,7'aS)-7''-chloro-5''-methyl-1'-[4-(propan-2-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)-7''-chloro-1'-(4-isopropoxybenzoyl)-5''-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: 164270871
• PubChem CID: 16405621

理论计算性质

• Acid pKa: 11.00547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7481258
• LogD (pH = 7.4): 5.2113786
• Log P: 5.408553
• 摩尔折射率: 155.6476 cm^3
• 极化性: 58.82887 Å^3
• 极化表面积: 87.74 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

• 分类: Derivatives & analogs of Natural Compounds