1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 355718
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nc(nc1C)C)CC(=O)N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cn1nc(nc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-15-22-16(2)25(23-15)14-20(26)24-13-12-21(27,17-8-4-3-5-9-17)18-10-6-7-11-19(18)24/h3-5,8-9,18-19,27H,6-7,10-14H2,1-2H3/t18-,19-,21+/m0/s1
• InChIKey: BJFQNPOMKOCLPU-IRFCIJBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-(dimethyl-1,2,4-triazol-1-yl)ethanone
• 别名: (4S*,4aS*,8aS*)-1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8031774
• LogD (pH = 7.4): 1.8039688
• Log P: 1.803979
• 摩尔折射率: 115.2853 cm^3
• 极化性: 39.998756 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.69
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3