6-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 213542
• 分子式: C36H35NO5
• 平均质量: 561.6668
• 单一同位素质量: 561.25152323
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)c1ccccc1)c2)C)CCC(=O)N1CC2C(CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CCC2(C(C1)CCCC2)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C36H35NO5/c1-23-28(14-15-34(38)37-18-17-36(40)16-6-5-9-27(36)21-37)35(39)42-33-20-32-30(19-29(23)33)31(22-41-32)26-12-10-25(11-13-26)24-7-3-2-4-8-24/h2-4,7-8,10-13,19-20,22,27,40H,5-6,9,14-18,21H2,1H3
• InChIKey: RLKJYBFXUNJOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 6-[3-(4a-hydroxy-octahydroisoquinolin-2-yl)-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one

登记号

• PubChem SID: 164269452
• PubChem CID: 4967563

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.7225046
• LogD (pH = 7.4): 5.722509
• Log P: 5.722509
• 摩尔折射率: 161.8859 cm^3
• 极化性: 66.36282 Å^3
• 极化表面积: 79.98 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

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