N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamide

• ChemBase编号: 226816
• 分子式: C31H33ClN2O4
• 平均质量: 533.05772
• 单一同位素质量: 532.21288523
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C31H33ClN2O4/c1-18-23-14-25-26(20-8-10-22(32)11-9-20)17-37-29(25)19(2)30(23)38-31(36)24(18)15-28(35)33-16-21-6-5-13-34-12-4-3-7-27(21)34/h8-11,14,17,21,27H,3-7,12-13,15-16H2,1-2H3,(H,33,35)/t21-,27+/m0/s1
• InChIKey: JWHCSLSSRVHCLF-KDYSTLNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(4-chlorophenyl)-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-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamide

登记号

• PubChem SID: 164282726
• PubChem CID: 71753966

理论计算性质

• Acid pKa: 14.806139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0090501
• LogD (pH = 7.4): 3.328634
• Log P: 5.3822765
• 摩尔折射率: 148.9788 cm^3
• 极化性: 59.877644 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds