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

• ChemBase编号: 365112
• 分子式: C26H27F2N5OS
• 平均质量: 495.5872864
• 单一同位素质量: 495.19043795
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@H](C1)Sc1ncccn1)Cc1c(F)cccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1F)Sc1ncccn1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C26H27F2N5OS/c27-21-7-2-1-6-19(21)17-33-18-20(35-26-29-10-5-11-30-26)16-24(33)25(34)32-14-12-31(13-15-32)23-9-4-3-8-22(23)28/h1-11,20,24H,12-18H2/t20-,24+/m1/s1
• InChIKey: LJMDVBIEKVQIOH-YKSBVNFPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9258072
• LogD (pH = 7.4): 4.0433536
• Log P: 4.1165414
• 摩尔折射率: 135.2278 cm^3
• 极化性: 50.973095 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.79
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6