(3R,4S)-4-(4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 793985
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: C(c1c(CN2CCN([C@@H]3[C@@H](O)COC3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c18-17(19,20)14-5-2-1-4-13(14)10-21-6-3-7-22(9-8-21)15-11-24-12-16(15)23/h1-2,4-5,15-16,23H,3,6-12H2/t15-,16-/m0/s1
• InChIKey: YUUMYAQLZOGMNT-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.62

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.744355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97889304
• LogD (pH = 7.4): 0.8089436
• Log P: 1.9105021
• 摩尔折射率: 86.1971 cm^3
• 极化性: 32.700474 Å^3
• 极化表面积: 35.94 Å^2