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

• ChemBase编号: 820616
• 分子式: C18H25ClF2N2O
• 平均质量: 358.8537064
• 单一同位素质量: 358.16234755
• SMILES: c1(c(c(ccc1F)Cl)F)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C18H25ClF2N2O/c19-16-4-5-17(20)15(18(16)21)11-23-9-13(14(10-23)12-24)8-22-6-2-1-3-7-22/h4-5,13-14,24H,1-3,6-12H2/t13-,14-/m1/s1
• InChIKey: NNGLNUCDCKQWKW-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0495148
• LogD (pH = 7.4): 0.2988055
• Log P: 2.708703
• 摩尔折射率: 93.8511 cm^3
• 极化性: 35.89878 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: 2.77
• LOG S: -3.17
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5