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

• ChemBase编号: 203368
• 分子式: C30H32F3NO5
• 平均质量: 543.5739896
• 单一同位素质量: 543.22325779
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(C(F)(F)F)ccc1)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)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H32F3NO5/c1-19-24-9-8-23(38-18-20-5-4-7-21(15-20)30(31,32)33)16-26(24)39-28(36)25(19)10-11-27(35)34-14-13-29(37)12-3-2-6-22(29)17-34/h4-5,7-9,15-16,22,37H,2-3,6,10-14,17-18H2,1H3/t22-,29-/m0/s1
• InChIKey: ZAKLSBCWXPZRBA-ZTOMLWHTSA-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-{[3-(trifluoromethyl)phenyl]methoxy}-2H-chromen-2-one
• IUPAC传统名: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-{[3-(trifluoromethyl)phenyl]methoxy}chromen-2-one

登记号

• PubChem SID: 164259278
• PubChem CID: 16400698

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7135806
• LogD (pH = 7.4): 4.713585
• Log P: 4.713585
• 摩尔折射率: 139.8219 cm^3
• 极化性: 53.154118 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds