2-{[(2S,4S)-4-[(4-fluorophenyl)sulfanyl]-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenol

• ChemBase编号: 582768
• 分子式: C22H25FN2O3S
• 平均质量: 416.5089032
• 单一同位素质量: 416.15699189
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](C1)Sc1ccc(F)cc1)Cc1c(O)cccc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1CN([C@@H](C1)C(=O)N1CCOCC1)Cc1ccccc1O
• InChI: InChI=1S/C22H25FN2O3S/c23-17-5-7-18(8-6-17)29-19-13-20(22(27)24-9-11-28-12-10-24)25(15-19)14-16-3-1-2-4-21(16)26/h1-8,19-20,26H,9-15H2/t19-,20-/m0/s1
• InChIKey: CJDWLDBEOIFGPX-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S,4S)-4-[(4-fluorophenyl)sulfanyl]-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenol
• IUPAC传统名: 2-{[(2S,4S)-4-[(4-fluorophenyl)sulfanyl]-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenol
• 别名: 2-{[(2S,4S)-4-[(4-fluorophenyl)thio]-2-(4-morpholinylcarbonyl)-1-pyrrolidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.009932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2604966
• LogD (pH = 7.4): 1.9908882
• Log P: 2.3814747
• 摩尔折射率: 112.9079 cm^3
• 极化性: 43.620804 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.08
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5