1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 719524
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-22-19(24-23-15)11-12-20(26)25-14-13-21(27,16-7-3-2-4-8-16)17-9-5-6-10-18(17)25/h2-4,7-8,17-18,27H,5-6,9-14H2,1H3,(H,22,23,24)/t17-,18-,21+/m0/s1
• InChIKey: VVEAXHVBOYBJJU-BBTUJRGHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.038655
• LogD (pH = 7.4): 2.031677
• Log P: 2.039449
• 摩尔折射率: 104.878 cm^3
• 极化性: 40.077404 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 2.16
• LOG S: -3.73
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4