1-(2-fluorophenyl)-4-[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine

• ChemBase编号: 406681
• 分子式: C29H31F2N3O2S
• 平均质量: 523.6371464
• 单一同位素质量: 523.21050469
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1F)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H31F2N3O2S/c1-36-22-10-12-23(13-11-22)37-24-18-28(34(20-24)19-21-6-2-3-7-25(21)30)29(35)33-16-14-32(15-17-33)27-9-5-4-8-26(27)31/h2-13,24,28H,14-20H2,1H3/t24-,28+/m1/s1
• InChIKey: PZYHDPFQNXAXAO-YWEHKCAJSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• 别名: 1-{(4R)-1-(2-fluorobenzyl)-4-[(4-methoxyphenyl)thio]-L-prolyl}-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5425463
• LogD (pH = 7.4): 5.0070796
• Log P: 5.203594
• 摩尔折射率: 145.0807 cm^3
• 极化性: 55.22299 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6