N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-6-carboxamide

• ChemBase编号: 226733
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: c1(nc2c([nH]1)cc(C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cc2)C(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(n2)C(F)(F)F)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H23F3N4O/c20-19(21,22)18-24-14-7-6-12(10-15(14)25-18)17(27)23-11-13-4-3-9-26-8-2-1-5-16(13)26/h6-7,10,13,16H,1-5,8-9,11H2,(H,23,27)(H,24,25)/t13-,16+/m0/s1
• InChIKey: LRGXBACMFBZHTC-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-6-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(trifluoromethyl)-3H-1,3-benzodiazole-5-carboxamide

登记号

• PubChem SID: 164282643
• PubChem CID: 71753887

理论计算性质

• Acid pKa: 7.9023113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3380512
• LogD (pH = 7.4): 0.9066813
• Log P: 1.7330506
• 摩尔折射率: 96.377 cm^3
• 极化性: 36.976597 Å^3
• 极化表面积: 61.02 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