6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-5-methyl-3-(naphthalen-2-yl)-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 203577
• 分子式: C33H31NO5
• 平均质量: 521.60294
• 单一同位素质量: 521.2202231
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1cc3c(cc1)cccc3)c2)C)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)cc1c(c2)occ1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C33H31NO5/c1-20-25-15-27-28(23-10-9-21-6-2-3-7-22(21)14-23)19-38-29(27)17-30(25)39-32(36)26(20)16-31(35)34-13-12-33(37)11-5-4-8-24(33)18-34/h2-3,6-7,9-10,14-15,17,19,24,37H,4-5,8,11-13,16,18H2,1H3/t24-,33-/m0/s1
• InChIKey: GDGKOUJIZNLBCO-RBBQXQBVSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-5-methyl-3-(naphthalen-2-yl)-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 6-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-5-methyl-3-(naphthalen-2-yl)furo[3,2-g]chromen-7-one

登记号

• PubChem SID: 164259487
• PubChem CID: 16400808

理论计算性质

• Acid pKa: 14.281564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6201916
• LogD (pH = 7.4): 4.6201916
• Log P: 4.6201916
• 摩尔折射率: 148.5989 cm^3
• 极化性: 61.059437 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 3
• 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