(1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-5'-methyl-2'-(pyridine-3-carbonyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase编号: 202748
• 分子式: C34H27N3O4
• 平均质量: 541.59588
• 单一同位素质量: 541.20015636
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1cnccc1)C(=O)c1cc(OC)ccc1)c1c(C(=C3)C)cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@H]1N2c3ccccc3C(=C[C@@H]2[C@]2([C@@H]1C(=O)c1cccnc1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C34H27N3O4/c1-20-17-28-34(25-13-4-5-14-26(25)36-33(34)40)29(31(38)22-10-8-16-35-19-22)30(37(28)27-15-6-3-12-24(20)27)32(39)21-9-7-11-23(18-21)41-2/h3-19,28-30H,1-2H3,(H,36,40)/t28-,29+,30+,34-/m1/s1
• InChIKey: PSGZRYLIFMDKII-WFPUBZAHSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-5'-methyl-2'-(pyridine-3-carbonyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC传统名: (1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-5'-methyl-2'-(pyridine-3-carbonyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

登记号

• PubChem SID: 164258658
• PubChem CID: 16400331

理论计算性质

• Acid pKa: 9.034712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.9382195
• LogD (pH = 7.4): 4.928764
• Log P: 4.938644
• 摩尔折射率: 157.6105 cm^3
• 极化性: 59.22765 Å^3
• 极化表面积: 88.6 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