[(2S)-1-{[1-(4-fluorophenyl)cyclopropyl]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 502064
• 分子式: C15H20FNO
• 平均质量: 249.3238032
• 单一同位素质量: 249.15289249
• SMILES: C1(CN2[C@H](CO)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: OC[C@@H]1CCCN1CC1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C15H20FNO/c16-13-5-3-12(4-6-13)15(7-8-15)11-17-9-1-2-14(17)10-18/h3-6,14,18H,1-2,7-11H2/t14-/m0/s1
• InChIKey: MAGFTZOSNBUQTF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[1-(4-fluorophenyl)cyclopropyl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[1-(4-fluorophenyl)cyclopropyl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[1-(4-fluorophenyl)cyclopropyl]methyl}-2-pyrrolidinyl)methanol

理论计算性质

Provided by Chembridge

• LOG S: -2.08
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.78

JChem

• 摩尔折射率: 70.1431 cm^3
• 极化性: 27.160938 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.112614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8986036
• LogD (pH = 7.4): 0.5749418
• Log P: 2.400716