ethyl 5-{[(4S,4aS,8aR)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 495943
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(c(cnn1c1ncccc1)C(=O)OCC)CN1[C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C27H32N4O3/c1-2-34-26(32)21-18-29-31(25-14-8-9-16-28-25)24(21)19-30-17-15-27(33,20-10-4-3-5-11-20)22-12-6-7-13-23(22)30/h3-5,8-11,14,16,18,22-23,33H,2,6-7,12-13,15,17,19H2,1H3/t22-,23+,27+/m0/s1
• InChIKey: KYQBZNSRFGMBGM-QHWMMSMNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(4S,4aS,8aR)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(4S,4aS,8aR)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}-1-(pyridin-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[(4S*,4aS*,8aR*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]methyl}-1-(2-pyridinyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.790861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9114485
• LogD (pH = 7.4): 3.5945413
• Log P: 4.0230975
• 摩尔折射率: 132.1549 cm^3
• 极化性: 50.798042 Å^3
• 极化表面积: 80.48 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: 7
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.99
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5