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

• ChemBase编号: 203192
• 分子式: C30H35NO5
• 平均质量: 489.6026
• 单一同位素质量: 489.25152323
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccccc1)C)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(c2C)OCc1ccccc1
• InChI: InChI=1S/C30H35NO5/c1-20-24-11-13-26(35-19-22-8-4-3-5-9-22)21(2)28(24)36-29(33)25(20)12-14-27(32)31-17-16-30(34)15-7-6-10-23(30)18-31/h3-5,8-9,11,13,23,34H,6-7,10,12,14-19H2,1-2H3/t23-,30-/m0/s1
• InChIKey: XWJHVXOLYFNZRI-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}-7-(benzyloxy)-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-7-(benzyloxy)-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164259102
• PubChem CID: 16400590

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: 53.881546 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