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

• ChemBase编号: 202663
• 分子式: C25H29NO5
• 平均质量: 423.50146
• 单一同位素质量: 423.20457303
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)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)oc(c1C)C
• InChI: InChI=1S/C25H29NO5/c1-14-16(3)30-21-12-22-19(10-18(14)21)15(2)20(24(28)31-22)11-23(27)26-9-8-25(29)7-5-4-6-17(25)13-26/h10,12,17,29H,4-9,11,13H2,1-3H3/t17-,25-/m0/s1
• InChIKey: QPCFNSJCDAOKDN-GKVSMKOHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258573
• PubChem CID: 11875650

理论计算性质

• Acid pKa: 14.281606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.696472
• LogD (pH = 7.4): 2.6964722
• Log P: 2.6964722
• 摩尔折射率: 117.2034 cm^3
• 极化性: 46.069435 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds