(4S,4aS,8aS)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 461672
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(c(n(nc1)C)C1CC1)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-25-22(17-11-12-17)18(15-24-25)16-26-14-13-23(27,19-7-3-2-4-8-19)20-9-5-6-10-21(20)26/h2-4,7-8,15,17,20-21,27H,5-6,9-14,16H2,1H3/t20-,21-,23+/m0/s1
• InChIKey: JBGXIEQVLWASSR-QNWVGRARSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.79089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.011310986
• LogD (pH = 7.4): 1.4495549
• Log P: 3.3313985
• 摩尔折射率: 120.2317 cm^3
• 极化性: 42.3137 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.23
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4