3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]propanamide

• ChemBase编号: 417196
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N12[C@@H]([C@H](CCC(=O)N[C@H]([C@@H](c3ccccc3)O)C)CCC1)CCCC2
• Canonical SMILES: O=C(N[C@H]([C@@H](c1ccccc1)O)C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H32N2O2/c1-16(21(25)18-8-3-2-4-9-18)22-20(24)13-12-17-10-7-15-23-14-6-5-11-19(17)23/h2-4,8-9,16-17,19,21,25H,5-7,10-15H2,1H3,(H,22,24)/t16-,17-,19+,21-/m0/s1
• InChIKey: CQYZUMMWKBFYND-NEOGFGCTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]propanamide
• 别名: N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.867554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5958156
• LogD (pH = 7.4): 0.61140406
• Log P: 2.8119838
• 摩尔折射率: 100.9941 cm^3
• 极化性: 39.848827 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.24
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6