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

• ChemBase编号: 226983
• 分子式: C20H23F3N2OS
• 平均质量: 396.4696296
• 单一同位素质量: 396.14831903
• SMILES: c1(sc2c(c1)cc(C(F)(F)F)cc2)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc2c(s1)ccc(c2)C(F)(F)F)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H23F3N2OS/c21-20(22,23)15-6-7-17-14(10-15)11-18(27-17)19(26)24-12-13-4-3-9-25-8-2-1-5-16(13)25/h6-7,10-11,13,16H,1-5,8-9,12H2,(H,24,26)/t13-,16+/m0/s1
• InChIKey: PNUQRKVMSHZAKR-XJKSGUPXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282893
• PubChem CID: 71754125

理论计算性质

• Acid pKa: 14.40999
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0282925
• LogD (pH = 7.4): 2.4175055
• Log P: 4.3729715
• 摩尔折射率: 101.1135 cm^3
• 极化性: 38.81568 Å^3
• 极化表面积: 32.34 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