2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 709847
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: [C@]1([C@@H]2[C@@H](N(CC(=O)Nc3cn(nc3)C)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-24-14-17(13-22-24)23-20(26)15-25-12-11-21(27,16-7-3-2-4-8-16)18-9-5-6-10-19(18)25/h2-4,7-8,13-14,18-19,27H,5-6,9-12,15H2,1H3,(H,23,26)/t18-,19-,21+/m0/s1
• InChIKey: KCUZTDFXQJWKHR-IRFCIJBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.433336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20571089
• LogD (pH = 7.4): 1.4736631
• Log P: 1.8958799
• 摩尔折射率: 117.6379 cm^3
• 极化性: 40.630253 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4