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

• ChemBase编号: 372852
• 分子式: C28H29F4N5OS
• 平均质量: 559.6213728
• 单一同位素质量: 559.20289445
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@H](C1)Sc1nc(ccn1)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)C(F)(F)F)Sc1nccc(n1)C)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C28H29F4N5OS/c1-19-9-10-33-27(34-19)39-22-16-25(37(18-22)17-20-5-4-6-21(15-20)28(30,31)32)26(38)36-13-11-35(12-14-36)24-8-3-2-7-23(24)29/h2-10,15,22,25H,11-14,16-18H2,1H3/t22-,25+/m1/s1
• InChIKey: RFBZMHMSLPQJTF-RDGATRHJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8812118
• LogD (pH = 7.4): 4.923459
• Log P: 4.983058
• 摩尔折射率: 145.5766 cm^3
• 极化性: 54.10349 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: 4.21
• LOG S: -6.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6