ethyl (2R,2'S,3'S)-2'-(4-methoxyphenyl)-1,3-dioxo-1,3,3',10'b-tetrahydro-2'H-spiro[indene-2,1'-pyrrolo[2,1-a]phthalazine]-3'-carboxylate

• ChemBase编号: 192874
• 分子式: C29H24N2O5
• 平均质量: 480.51126
• 单一同位素质量: 480.16852188
• SMILES: [C@@]12(C3N([C@@H]([C@H]2c2ccc(cc2)OC)C(=O)OCC)N=Cc2c3cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: CCOC(=O)[C@H]1N2N=Cc3c(C2[C@@]2([C@@H]1c1ccc(cc1)OC)C(=O)c1c(C2=O)cccc1)cccc3
• InChI: InChI=1S/C29H24N2O5/c1-3-36-28(34)24-23(17-12-14-19(35-2)15-13-17)29(26(32)21-10-6-7-11-22(21)27(29)33)25-20-9-5-4-8-18(20)16-30-31(24)25/h4-16,23-25H,3H2,1-2H3/t23-,24+,25?/m1/s1
• InChIKey: HFSUURRZUFQZRX-CSIQULDISA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,2'S,3'S)-2'-(4-methoxyphenyl)-1,3-dioxo-1,3,3',10'b-tetrahydro-2'H-spiro[indene-2,1'-pyrrolo[2,1-a]phthalazine]-3'-carboxylate
• IUPAC传统名: ethyl (2R,2'S,3'S)-2'-(4-methoxyphenyl)-1,3-dioxo-3',10'b-dihydro-2'H-spiro[indene-2,1'-pyrrolo[2,1-a]phthalazine]-3'-carboxylate

登记号

• PubChem SID: 164248784
• PubChem CID: 16397937

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.978145
• LogD (pH = 7.4): 3.9798129
• Log P: 3.9798343
• 摩尔折射率: 133.816 cm^3
• 极化性: 51.27068 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds