N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(2-chlorophenyl)furan-2-carboxamide

• ChemBase编号: 226734
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: c1(oc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H25ClN2O2/c22-17-8-2-1-7-16(17)19-10-11-20(26-19)21(25)23-14-15-6-5-13-24-12-4-3-9-18(15)24/h1-2,7-8,10-11,15,18H,3-6,9,12-14H2,(H,23,25)/t15-,18+/m0/s1
• InChIKey: KAWYFYHCNBEYIZ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(2-chlorophenyl)furan-2-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(2-chlorophenyl)furan-2-carboxamide

登记号

• PubChem SID: 164282644
• PubChem CID: 71753888

理论计算性质

• Acid pKa: 14.473532
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.37816948
• LogD (pH = 7.4): 1.7773598
• Log P: 3.7181768
• 摩尔折射率: 104.225 cm^3
• 极化性: 41.34626 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4
• 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