(1'R,2R,2'R)-1'-(3-methoxybenzoyl)-2'-(3-methoxyphenyl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

• ChemBase编号: 202399
• 分子式: C35H27NO5
• 平均质量: 541.59258
• 单一同位素质量: 541.18892297
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cc(OC)ccc2)C(=O)c2cc(OC)ccc2)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1N2c3ccccc3C=CC2[C@@]2([C@H]1c1cccc(c1)OC)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C35H27NO5/c1-40-24-12-7-10-22(19-24)30-31(32(37)23-11-8-13-25(20-23)41-2)36-28-16-6-3-9-21(28)17-18-29(36)35(30)33(38)26-14-4-5-15-27(26)34(35)39/h3-20,29-31H,1-2H3/t29?,30-,31+/m0/s1
• InChIKey: NKTNYKQIXHZKQE-CJZYSFCQSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2R,2'R)-1'-(3-methoxybenzoyl)-2'-(3-methoxyphenyl)-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,2R,2'R)-1'-(3-methoxybenzoyl)-2'-(3-methoxyphenyl)-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

登记号

• PubChem SID: 164258309
• PubChem CID: 16400138

理论计算性质

• Acid pKa: 14.118475
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.1972013
• LogD (pH = 7.4): 6.1972013
• Log P: 6.1972013
• 摩尔折射率: 157.5913 cm^3
• 极化性: 59.660995 Å^3
• 极化表面积: 72.91 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