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

• ChemBase编号: 337136
• 分子式: C31H38FN5OS
• 平均质量: 547.7297232
• 单一同位素质量: 547.27811008
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)C(C)C)Sc1nc(C)cc(n1)C)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C31H38FN5OS/c1-21(2)25-11-9-24(10-12-25)19-37-20-26(39-31-33-22(3)17-23(4)34-31)18-29(37)30(38)36-15-13-35(14-16-36)28-8-6-5-7-27(28)32/h5-12,17,21,26,29H,13-16,18-20H2,1-4H3/t26-,29+/m1/s1
• InChIKey: ABKCJRPZBSGSQH-UHSQPCAPSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{[(3R,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(4-isopropylphenyl)methyl]pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine
• 别名: 2-{[(3R,5S)-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-(4-isopropylbenzyl)-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): 3.5695615
• LogD (pH = 7.4): 5.1717563
• Log P: 5.481589
• 摩尔折射率: 158.3852 cm^3
• 极化性: 60.26113 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 5.26
• LOG S: -6.79
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6