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

• ChemBase编号: 455119
• 分子式: C29H32FN3O3S
• 平均质量: 521.6460832
• 单一同位素质量: 521.21484112
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(O)cccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1O)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H32FN3O3S/c1-36-22-10-12-23(13-11-22)37-24-18-27(33(20-24)19-21-6-2-5-9-28(21)34)29(35)32-16-14-31(15-17-32)26-8-4-3-7-25(26)30/h2-13,24,27,34H,14-20H2,1H3/t24-,27+/m1/s1
• InChIKey: NEVJIIOOKHZDKR-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}phenol
• IUPAC传统名: 2-{[(2S,4R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}phenol
• 别名: 2-({(2S,4R)-2-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-4-[(4-methoxyphenyl)thio]-1-pyrrolidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.076159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9470842
• LogD (pH = 7.4): 3.6665168
• Log P: 4.1416554
• 摩尔折射率: 146.8452 cm^3
• 极化性: 56.166584 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: 4.14
• LOG S: -5.34
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6