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

• ChemBase编号: 538176
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: c1(c(c(c(cc1)C)F)F)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C17H24F2N2O2/c1-12-3-4-13(17(19)16(12)18)9-20-5-2-6-21(8-7-20)14-10-23-11-15(14)22/h3-4,14-15,22H,2,5-11H2,1H3/t14-,15-/m0/s1
• InChIKey: QYCONHUKDNIWAE-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88322175
• LogD (pH = 7.4): 0.896896
• Log P: 1.8314788
• 摩尔折射率: 85.6974 cm^3
• 极化性: 32.78219 Å^3
• 极化表面积: 35.94 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: 2.15
• LOG S: -2.41
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3