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

• ChemBase编号: 778031
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(ncnn1CC)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: CCn1ncnc1CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-2-24-19(21-15-22-24)14-23-13-12-20(25,16-8-4-3-5-9-16)17-10-6-7-11-18(17)23/h3-5,8-9,15,17-18,25H,2,6-7,10-14H2,1H3/t17-,18-,20+/m0/s1
• InChIKey: PEMGMBZKWMQCQT-CMKODMSKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.790859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37411827
• LogD (pH = 7.4): 2.045133
• Log P: 2.4515226
• 摩尔折射率: 111.1383 cm^3
• 极化性: 38.548737 Å^3
• 极化表面积: 54.18 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.55
• 极化表面积: 54.18 Å^2