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

• ChemBase编号: 321459
• 分子式: C29H31F2N3O3S
• 平均质量: 539.6365464
• 单一同位素质量: 539.20541931
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@@H](C1)Sc1ccc(F)cc1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1ccc(cc1)F
• InChI: InChI=1S/C29H31F2N3O3S/c1-37-28-16-20(6-11-27(28)35)18-34-19-23(38-22-9-7-21(30)8-10-22)17-26(34)29(36)33-14-12-32(13-15-33)25-5-3-2-4-24(25)31/h2-11,16,23,26,35H,12-15,17-19H2,1H3/t23-,26-/m0/s1
• InChIKey: IAGFGIUKDKXLOH-OZXSUGGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.930075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0835536
• LogD (pH = 7.4): 4.6364665
• Log P: 4.900029
• 摩尔折射率: 147.0616 cm^3
• 极化性: 55.84991 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.37
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6