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

• ChemBase编号: 575080
• 分子式: C17H23F3N2O3
• 平均质量: 360.3713296
• 单一同位素质量: 360.16607727
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2ccc(OC(F)(F)F)cc2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O3/c18-17(19,20)25-14-4-2-13(3-5-14)10-21-6-1-7-22(9-8-21)15-11-24-12-16(15)23/h2-5,15-16,23H,1,6-12H2/t15-,16-/m0/s1
• InChIKey: NLYDAWWULGVMRX-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61506647
• LogD (pH = 7.4): 1.1518044
• Log P: 2.4637651
• 摩尔折射率: 83.2937 cm^3
• 极化性: 33.45639 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.07
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5