[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 821938
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNc1oc(nn1)CCC)c1c(F)cccc1)C
• Canonical SMILES: CCCc1nnc(o1)NC[C@H]1C[C@H](N([C@H]1c1ccccc1F)C)CO
• InChI: InChI=1S/C18H25FN4O2/c1-3-6-16-21-22-18(25-16)20-10-12-9-13(11-24)23(2)17(12)14-7-4-5-8-15(14)19/h4-5,7-8,12-13,17,24H,3,6,9-11H2,1-2H3,(H,20,22)/t12-,13+,17-/m1/s1
• InChIKey: GBYVDZPMZPFHNC-IIYDPXPESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S*,4R*,5R*)-5-(2-fluorophenyl)-1-methyl-4-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 11.9639015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5097137
• LogD (pH = 7.4): 1.2195419
• Log P: 1.760885
• 摩尔折射率: 96.3503 cm^3
• 极化性: 35.620853 Å^3
• 极化表面积: 74.42 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: 2
• Log P: 2.43
• LOG S: -2.81
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 7