(4S,4aS,8aS)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 653541
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: [C@]1([C@@H]2[C@@H](N(Cc3onc(c3)CC)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: CCc1noc(c1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H28N2O2/c1-2-17-14-18(25-22-17)15-23-13-12-21(24,16-8-4-3-5-9-16)19-10-6-7-11-20(19)23/h3-5,8-9,14,19-20,24H,2,6-7,10-13,15H2,1H3/t19-,20-,21+/m0/s1
• InChIKey: OCVCZNXKVMDZDK-PCCBWWKXSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(3-ethyl-5-isoxazolyl)methyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.790867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3694276
• LogD (pH = 7.4): 2.0739784
• Log P: 3.3966603
• 摩尔折射率: 99.5231 cm^3
• 极化性: 38.604343 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 2.64
• LOG S: -2.93
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4