N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 226638
• 分子式: C29H38N2O4
• 平均质量: 478.62302
• 单一同位素质量: 478.28315771
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H38N2O4/c1-17-20-13-22-23(29(3,4)5)16-34-26(22)18(2)27(20)35-28(33)21(17)14-25(32)30-15-19-9-8-12-31-11-7-6-10-24(19)31/h13,16,19,24H,6-12,14-15H2,1-5H3,(H,30,32)/t19-,24+/m0/s1
• InChIKey: JIAANJPLIOZPLQ-YADARESESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164282548
• PubChem CID: 71753796

理论计算性质

• Acid pKa: 14.756333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3028364
• LogD (pH = 7.4): 2.6224203
• Log P: 4.676063
• 摩尔折射率: 137.7037 cm^3
• 极化性: 54.34744 Å^3
• 极化表面积: 71.78 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