2-{[(2S,4R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 360590
• 分子式: C30H34FN3O4S
• 平均质量: 551.6720632
• 单一同位素质量: 551.2254058
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1ccc(cc1)OC
• InChI: InChI=1S/C30H34FN3O4S/c1-37-22-10-12-23(13-11-22)39-24-18-27(34(20-24)19-21-6-5-9-28(38-2)29(21)35)30(36)33-16-14-32(15-17-33)26-8-4-3-7-25(26)31/h3-13,24,27,35H,14-20H2,1-2H3/t24-,27+/m1/s1
• InChIKey: ZTRLULZCBYMWON-SQHAQQRYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S,4R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-{[(2S,4R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-({(2S,4R)-2-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-4-[(4-methoxyphenyl)thio]-1-pyrrolidinyl}methyl)-6-methoxyphenol

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.986343
• LogD (pH = 7.4): 3.746036
• Log P: 4.2995853
• 摩尔折射率: 153.3084 cm^3
• 极化性: 58.6937 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 9.281498

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.19
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6