[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 483021
• 分子式: C19H27ClF2N2O
• 平均质量: 372.8802864
• 单一同位素质量: 372.17799761
• SMILES: c1(c(c(ccc1F)Cl)F)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C19H27ClF2N2O/c20-17-5-6-18(21)16(19(17)22)12-24-10-14(15(11-24)13-25)9-23-7-3-1-2-4-8-23/h5-6,14-15,25H,1-4,7-13H2/t14-,15-/m1/s1
• InChIKey: DANBFRLSRKFBKK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(3-chloro-2,6-difluorobenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.644191
• LogD (pH = 7.4): 0.33649412
• Log P: 3.153272
• 摩尔折射率: 98.4521 cm^3
• 极化性: 37.729702 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.75
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5