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

• ChemBase编号: 825313
• 分子式: C21H29FN4OS
• 平均质量: 404.5445632
• 单一同位素质量: 404.20461079
• SMILES: c1(ncc(s1)CNC[C@@H]1[C@@H](N([C@@H](C1)CO)C)c1c(F)cccc1)N1CCCC1
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C21H29FN4OS/c1-25-16(14-27)10-15(20(25)18-6-2-3-7-19(18)22)11-23-12-17-13-24-21(28-17)26-8-4-5-9-26/h2-3,6-7,13,15-16,20,23,27H,4-5,8-12,14H2,1H3/t15-,16+,20-/m1/s1
• InChIKey: VLBUPHSICNILQJ-GQIGUUNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6906021
• LogD (pH = 7.4): 0.91199774
• Log P: 2.9019203
• 摩尔折射率: 111.7724 cm^3
• 极化性: 42.805393 Å^3
• 极化表面积: 51.63 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.56
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 7