[(2S,4R,5R)-4-[({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 387638
• 分子式: C22H33FN4O
• 平均质量: 388.5220232
• 单一同位素质量: 388.26383992
• SMILES: n1(nc(c(c1C)CNC[C@@H]1[C@@H](N([C@@H](C1)CO)C)c1c(F)cccc1)C)C(C)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C22H33FN4O/c1-14(2)27-16(4)20(15(3)25-27)12-24-11-17-10-18(13-28)26(5)22(17)19-8-6-7-9-21(19)23/h6-9,14,17-18,22,24,28H,10-13H2,1-5H3/t17-,18+,22-/m1/s1
• InChIKey: CSBWIWMEDWOQPU-KGVIQGDOSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-4-[({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(2-fluorophenyl)-4-({[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-1-methylpyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-5-(2-fluorophenyl)-4-({[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-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): -2.2500732
• LogD (pH = 7.4): 0.11772012
• Log P: 2.4447713
• 摩尔折射率: 123.149 cm^3
• 极化性: 43.017227 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: 2.31
• LOG S: -3.8
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6