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

• ChemBase编号: 202878
• 分子式: C29H33NO5
• 平均质量: 475.57602
• 单一同位素质量: 475.23587316
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1ccccc1)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccccc1
• InChI: InChI=1S/C29H33NO5/c1-19-23-11-12-25(34-18-21-8-4-3-5-9-21)20(2)27(23)35-28(32)24(19)16-26(31)30-15-14-29(33)13-7-6-10-22(29)17-30/h3-5,8-9,11-12,22,33H,6-7,10,13-18H2,1-2H3/t22-,29-/m0/s1
• InChIKey: FTEXZOUEYHZVIG-ZTOMLWHTSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-(benzyloxy)-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-7-(benzyloxy)-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164258788
• PubChem CID: 16400411

理论计算性质

• Acid pKa: 14.286414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9045892
• LogD (pH = 7.4): 3.9045892
• Log P: 3.9045894
• 摩尔折射率: 134.2884 cm^3
• 极化性: 52.040424 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 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