(2E)-7-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)-6-hydroxy-2-(thiophen-2-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one dihydrochloride

• ChemBase编号: 221475
• 分子式: C24H30Cl2N2O3S
• 平均质量: 497.4776
• 单一同位素质量: 496.13541919
• SMILES: c12O/C(=C/c3sccc3)/C(=O)c1ccc(c2CNC[C@H]1[C@@H]2N(CCC1)CCCC2)O.Cl.Cl
• Canonical SMILES: Oc1ccc2c(c1CNC[C@@H]1CCCN3[C@@H]1CCCC3)O/C(=C/c1cccs1)/C2=O.Cl.Cl
• InChI: InChI=1S/C24H28N2O3S.2ClH/c27-21-9-8-18-23(28)22(13-17-6-4-12-30-17)29-24(18)19(21)15-25-14-16-5-3-11-26-10-2-1-7-20(16)26;;/h4,6,8-9,12-13,16,20,25,27H,1-3,5,7,10-11,14-15H2;2*1H/b22-13+;;/t16-,20+;;/m0../s1
• InChIKey: DEKMCKOFPIZPOH-NSLAOIHNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-7-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)-6-hydroxy-2-(thiophen-2-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one dihydrochloride
• IUPAC传统名: (2E)-7-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)-6-hydroxy-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one dihydrochloride

登记号

• PubChem SID: 164277385
• PubChem CID: 45598950

理论计算性质

• Acid pKa: 6.232123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17810754
• LogD (pH = 7.4): 2.2679002
• Log P: 2.6763287
• 摩尔折射率: 121.1476 cm^3
• 极化性: 46.37787 Å^3
• 极化表面积: 61.8 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

• 成盐信息: 2 HCl
• 分类: Derivatives & analogs of Natural Compounds