[(3R,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 825348
• 分子式: C20H31F2N3O2
• 平均质量: 383.4758464
• 单一同位素质量: 383.23843369
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1c(OC(F)F)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C20H31F2N3O2/c1-23-7-4-8-24(10-9-23)12-17-13-25(14-18(17)15-26)11-16-5-2-3-6-19(16)27-20(21)22/h2-3,5-6,17-18,20,26H,4,7-15H2,1H3/t17-,18-/m1/s1
• InChIKey: WOOBRFYRZIBAIG-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.09037
• LogD (pH = 7.4): -1.1499579
• Log P: 1.6450547
• 摩尔折射率: 103.8591 cm^3
• 极化性: 39.932854 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.78
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7