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

• ChemBase编号: 226477
• 分子式: C30H31FN2O4
• 平均质量: 502.5765432
• 单一同位素质量: 502.2267857
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C30H31FN2O4/c1-18-22-13-24-25(19-7-9-21(31)10-8-19)17-36-27(24)15-28(22)37-30(35)23(18)14-29(34)32-16-20-5-4-12-33-11-3-2-6-26(20)33/h7-10,13,15,17,20,26H,2-6,11-12,14,16H2,1H3,(H,32,34)/t20-,26+/m0/s1
• InChIKey: NKGBULQLZAQTFL-RXFWQSSRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282387
• PubChem CID: 71753642

理论计算性质

• Acid pKa: 14.793368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.034286
• LogD (pH = 7.4): 2.35387
• Log P: 4.4075127
• 摩尔折射率: 139.3492 cm^3
• 极化性: 55.892 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