(1R,9aR)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-octahydro-1H-quinolizine-1-carboxamide

• ChemBase编号: 676830
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)([C@H]1[C@@H]2N(CCC1)CCCC2)N[C@H]([C@H](c1ccccc1)O)CO
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)NC(=O)[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H28N2O3/c22-13-16(18(23)14-7-2-1-3-8-14)20-19(24)15-9-6-12-21-11-5-4-10-17(15)21/h1-3,7-8,15-18,22-23H,4-6,9-13H2,(H,20,24)/t15-,16+,17-,18+/m1/s1
• InChIKey: QWMFPWXEJKGSNH-XDNAFOTISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.28477
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0227883
• LogD (pH = 7.4): -0.46133187
• Log P: 1.2098575
• 摩尔折射率: 93.2847 cm^3
• 极化性: 36.780052 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.25
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5