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

• ChemBase编号: 226623
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H36N2O4/c1-16-19(4)33-26-18(3)27-23(14-22(16)26)17(2)21(28(32)34-27)10-11-25(31)29-15-20-8-7-13-30-12-6-5-9-24(20)30/h14,20,24H,5-13,15H2,1-4H3,(H,29,31)/t20-,24+/m0/s1
• InChIKey: CRQJLYHMKYQRQL-GBXCKJPGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282533
• PubChem CID: 71753781

理论计算性质

• Acid pKa: 15.468297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91532964
• LogD (pH = 7.4): 2.2349153
• Log P: 4.288558
• 摩尔折射率: 133.8297 cm^3
• 极化性: 52.426704 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