N-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]ethyl}-2,2,2-trifluoroacetamide

• ChemBase编号: 520285
• 分子式: C14H22F3N3O2
• 平均质量: 321.3385896
• 单一同位素质量: 321.16641162
• SMILES: [C@@H]1([C@@H]2N(CCC1)CCCC2)C(=O)NCCNC(=O)C(F)(F)F
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C14H22F3N3O2/c15-14(16,17)13(22)19-7-6-18-12(21)10-4-3-9-20-8-2-1-5-11(10)20/h10-11H,1-9H2,(H,18,21)(H,19,22)/t10-,11-/m1/s1
• InChIKey: AWCJMXLNHOYHKI-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]ethyl}-2,2,2-trifluoroacetamide
• IUPAC传统名: N-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]ethyl}-2,2,2-trifluoroacetamide
• 别名: (1R,9aR)-N-{2-[(2,2,2-trifluoroacetyl)amino]ethyl}octahydro-2H-quinolizine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 6.3534493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.320666
• LogD (pH = 7.4): -0.46172574
• Log P: -0.41782758
• 摩尔折射率: 75.1509 cm^3
• 极化性: 28.41566 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.41
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4