(3R,4S)-4-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 518270
• 分子式: C18H27FN2O4
• 平均质量: 354.4163832
• 单一同位素质量: 354.19548557
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: COc1cc(F)c(cc1OC)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H27FN2O4/c1-23-17-8-13(14(19)9-18(17)24-2)10-20-4-3-5-21(7-6-20)15-11-25-12-16(15)22/h8-9,15-16,22H,3-7,10-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: YZAYZHFTSUBFFO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(2-fluoro-4,5-dimethoxybenzyl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.861492
• LogD (pH = 7.4): -0.081494816
• Log P: 0.860013
• 摩尔折射率: 93.3662 cm^3
• 极化性: 36.38706 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.13
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5