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

• ChemBase编号: 764034
• 分子式: C31H34FN5OS
• 平均质量: 543.6979632
• 单一同位素质量: 543.24680995
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C31H34FN5OS/c1-21-11-12-22(2)23(17-21)19-37-20-24(39-31-33-26-8-4-5-9-27(26)34-31)18-29(37)30(38)36-15-13-35(14-16-36)28-10-6-3-7-25(28)32/h3-12,17,24,29H,13-16,18-20H2,1-2H3,(H,33,34)/t24-,29+/m1/s1
• InChIKey: MQJVZXXNGGZXBQ-GIGWZHCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.438008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5130813
• LogD (pH = 7.4): 5.2961135
• Log P: 6.2159147
• 摩尔折射率: 156.8673 cm^3
• 极化性: 60.917747 Å^3
• 极化表面积: 55.47 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: 3
• 质子供体: 1
• Log P: 5.66
• LOG S: -7.08
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6