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

• ChemBase编号: 363888
• 分子式: C30H29F4N5OS
• 平均质量: 583.6427728
• 单一同位素质量: 583.20289445
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(C(F)(F)F)ccc1)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)C(F)(F)F)Sc1nc2c([nH]1)cccc2)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C30H29F4N5OS/c31-23-8-1-4-11-26(23)37-12-14-38(15-13-37)28(40)27-17-22(41-29-35-24-9-2-3-10-25(24)36-29)19-39(27)18-20-6-5-7-21(16-20)30(32,33)34/h1-11,16,22,27H,12-15,17-19H2,(H,35,36)/t22-,27+/m1/s1
• InChIKey: JUNIYDBHBRARDN-AMGIVPHBSA-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}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(3R,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• 别名: 2-({(3R,5S)-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-[3-(trifluoromethyl)benzyl]-3-pyrrolidinyl}thio)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.435242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5523553
• LogD (pH = 7.4): 5.9227037
• Log P: 6.0669203
• 摩尔折射率: 152.7586 cm^3
• 极化性: 58.34564 Å^3
• 极化表面积: 55.47 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: 3
• 质子供体: 1
• Log P: 5.59
• LOG S: -7.66
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6