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

• ChemBase编号: 406302
• 分子式: C21H25FN4OS
• 平均质量: 400.5128032
• 单一同位素质量: 400.17331066
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1n(c2nccs2)ccc1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1cccn1c1nccs1
• InChI: InChI=1S/C21H25FN4OS/c1-25-17(14-27)11-15(20(25)18-6-2-3-7-19(18)22)12-23-13-16-5-4-9-26(16)21-24-8-10-28-21/h2-10,15,17,20,23,27H,11-14H2,1H3/t15-,17+,20-/m1/s1
• InChIKey: DFHIUUQXKBVTHA-OXFYSEKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6068311
• LogD (pH = 7.4): 0.7833245
• Log P: 3.1371593
• 摩尔折射率: 119.6486 cm^3
• 极化性: 42.34024 Å^3
• 极化表面积: 53.32 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: 2.29
• LOG S: -2.81
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7