3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-[(2-methylphenyl)methoxy]-2H-chromen-2-one

• ChemBase编号: 203885
• 分子式: C30H35NO5
• 平均质量: 489.6026
• 单一同位素质量: 489.25152323
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(C)cccc1)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1C
• InChI: InChI=1S/C30H35NO5/c1-20-7-3-4-8-22(20)19-35-24-10-11-25-21(2)26(29(33)36-27(25)17-24)12-13-28(32)31-16-15-30(34)14-6-5-9-23(30)18-31/h3-4,7-8,10-11,17,23,34H,5-6,9,12-16,18-19H2,1-2H3/t23-,30-/m0/s1
• InChIKey: IWVZTIPMCCRSSO-JHOBJCJYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-[(2-methylphenyl)methoxy]-2H-chromen-2-one
• IUPAC传统名: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-[(2-methylphenyl)methoxy]chromen-2-one

登记号

• PubChem SID: 164259795
• PubChem CID: 16400987

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3491535
• LogD (pH = 7.4): 4.349158
• Log P: 4.349158
• 摩尔折射率: 138.8894 cm^3
• 极化性: 53.879555 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 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