2-{[(3R,5S)-1-[(2,5-difluorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine

• ChemBase编号: 336174
• 分子式: C28H30F3N5OS
• 平均质量: 541.6309096
• 单一同位素质量: 541.21231627
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1nc(C)cc(n1)C)F
• InChI: InChI=1S/C28H30F3N5OS/c1-18-13-19(2)33-28(32-18)38-22-15-26(36(17-22)16-20-14-21(29)7-8-23(20)30)27(37)35-11-9-34(10-12-35)25-6-4-3-5-24(25)31/h3-8,13-14,22,26H,9-12,15-17H2,1-2H3/t22-,26+/m1/s1
• InChIKey: IUUVODAZHJEKCV-GJZUVCINSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,5S)-1-[(2,5-difluorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{[(3R,5S)-1-[(2,5-difluorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine
• 别名: 2-[((3R,5S)-1-(2,5-difluorobenzyl)-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-3-pyrrolidinyl)thio]-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7969475
• LogD (pH = 7.4): 4.499026
• Log P: 4.5219836
• 摩尔折射率: 144.6272 cm^3
• 极化性: 54.202473 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -6.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6