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

• ChemBase编号: 378047
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: N1(C(=O)c2c(F)cccc2F)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C18H24F2N2O2/c19-15-5-4-6-16(20)17(15)18(24)22-10-13(14(11-22)12-23)9-21-7-2-1-3-8-21/h4-6,13-14,23H,1-3,7-12H2/t13-,14-/m1/s1
• InChIKey: DHVONCDBWKOZNE-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8321544
• LogD (pH = 7.4): -0.34936264
• Log P: 1.4612541
• 摩尔折射率: 89.3754 cm^3
• 极化性: 33.502296 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4