(1'R,2R,2'R)-1'-benzoyl-1,3-dioxo-2'-phenyl-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-9'-yl acetate

• ChemBase编号: 202327
• 分子式: C35H25NO5
• 平均质量: 539.5767
• 单一同位素质量: 539.17327291
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2ccccc2)C(=O)c2ccccc2)c2c(OC(=O)C)cccc2C=C3)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: CC(=O)Oc1cccc2c1N1[C@@H](C(=O)c3ccccc3)[C@@H]([C@@]3(C1C=C2)C(=O)c1c(C3=O)cccc1)c1ccccc1
• InChI: InChI=1S/C35H25NO5/c1-21(37)41-27-18-10-15-23-19-20-28-35(33(39)25-16-8-9-17-26(25)34(35)40)29(22-11-4-2-5-12-22)31(36(28)30(23)27)32(38)24-13-6-3-7-14-24/h2-20,28-29,31H,1H3/t28?,29-,31+/m0/s1
• InChIKey: YXUDLUCABYSHGV-CBOMQKSFSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2R,2'R)-1'-benzoyl-1,3-dioxo-2'-phenyl-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-9'-yl acetate
• IUPAC传统名: (1'R,2R,2'R)-1'-benzoyl-1,3-dioxo-2'-phenyl-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-9'-yl acetate

登记号

• PubChem SID: 164258237
• PubChem CID: 16400094

理论计算性质

• Acid pKa: 14.299975
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.119805
• LogD (pH = 7.4): 6.119805
• Log P: 6.119805
• 摩尔折射率: 155.7973 cm^3
• 极化性: 59.052357 Å^3
• 极化表面积: 80.75 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