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

• ChemBase编号: 409043
• 分子式: C32H36FN5OS
• 平均质量: 557.7245432
• 单一同位素质量: 557.26246002
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)C(C)C)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)C(C)C)Sc1nc2c([nH]1)cccc2)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C32H36FN5OS/c1-22(2)24-13-11-23(12-14-24)20-38-21-25(40-32-34-27-8-4-5-9-28(27)35-32)19-30(38)31(39)37-17-15-36(16-18-37)29-10-6-3-7-26(29)33/h3-14,22,25,30H,15-21H2,1-2H3,(H,34,35)/t25-,30+/m1/s1
• InChIKey: SQCFJDWMTHFNNC-RNAHPLFWSA-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}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(3R,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(4-isopropylphenyl)methyl]pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• 别名: 2-{[(3R,5S)-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-(4-isopropylbenzyl)-3-pyrrolidinyl]thio}-1H-benzimidazole

理论计算性质

Provided by Chembridge

• LOG S: -7.53
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 6.14

JChem

• 摩尔折射率: 160.9757 cm^3
• 极化性: 62.838295 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
• Acid pKa: 10.4363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0710816
• LogD (pH = 7.4): 5.8277907
• Log P: 6.434081