7-({1-[(1R,4aS,8aS)-4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase编号: 203008
• 分子式: C30H35NO5
• 平均质量: 489.6026
• 单一同位素质量: 489.25152323
• SMILES: N1(C(=O)C(Oc2c(c3oc(=O)c(c(c3cc2)C)C)C)C)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H]([C@@H]1c1ccccc1)CCCC2)O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C30H35NO5/c1-18-19(2)29(33)36-27-20(3)25(14-13-23(18)27)35-21(4)28(32)31-17-16-30(34)15-9-8-12-24(30)26(31)22-10-6-5-7-11-22/h5-7,10-11,13-14,21,24,26,34H,8-9,12,15-17H2,1-4H3/t21?,24-,26-,30-/m0/s1
• InChIKey: ZPVWEGDUMYPORE-BIDZTENMSA-N

名称和登记号

名称

• IUPAC标准名: 7-({1-[(1R,4aS,8aS)-4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC传统名: 7-({1-[(1R,4aS,8aS)-4a-hydroxy-1-phenyl-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,8-trimethylchromen-2-one

登记号

• PubChem SID: 164258918
• PubChem CID: 16400483

理论计算性质

• Acid pKa: 14.4489975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.886777
• LogD (pH = 7.4): 4.886777
• Log P: 4.886777
• 摩尔折射率: 138.2707 cm^3
• 极化性: 53.882496 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 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