(1'R,2S,2'R)-1'-acetyl-2'-(3,4-dimethoxyphenyl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

• ChemBase编号: 200883
• 分子式: C30H25NO5
• 平均质量: 479.5232
• 单一同位素质量: 479.17327291
• SMILES: [C@]12(C3N([C@H]([C@@H]2c2cc(c(cc2)OC)OC)C(=O)C)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1OC)[C@H]1[C@H](C(=O)C)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C30H25NO5/c1-17(32)27-26(19-12-14-23(35-2)24(16-19)36-3)30(28(33)20-9-5-6-10-21(20)29(30)34)25-15-13-18-8-4-7-11-22(18)31(25)27/h4-16,25-27H,1-3H3/t25?,26-,27-/m0/s1
• InChIKey: AMNWFVMQWGBSIP-DCYPJBMNSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2S,2'R)-1'-acetyl-2'-(3,4-dimethoxyphenyl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione
• IUPAC传统名: (1'R,2S,2'R)-1'-acetyl-2'-(3,4-dimethoxyphenyl)-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

登记号

• PubChem SID: 164256793
• PubChem CID: 16399736

理论计算性质

• Acid pKa: 18.444773
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.772588
• LogD (pH = 7.4): 4.772588
• Log P: 4.772588
• 摩尔折射率: 137.3253 cm^3
• 极化性: 51.926693 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds