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

• ChemBase编号: 793161
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N12[C@@H]([C@H](CCC(=O)N[C@H]([C@H](c3ccccc3)O)CO)CCC1)CCCC2
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)NC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H32N2O3/c24-15-18(21(26)17-7-2-1-3-8-17)22-20(25)12-11-16-9-6-14-23-13-5-4-10-19(16)23/h1-3,7-8,16,18-19,21,24,26H,4-6,9-15H2,(H,22,25)/t16-,18-,19+,21-/m0/s1
• InChIKey: AAUCASRZVZJRIY-ROPHOZQPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.403724
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.642725
• LogD (pH = 7.4): -0.4355034
• Log P: 1.7650739
• 摩尔折射率: 102.5378 cm^3
• 极化性: 40.462227 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7