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

• ChemBase编号: 472008
• 分子式: C34H34FN5O2S
• 平均质量: 595.7294632
• 单一同位素质量: 595.24172457
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C34H34FN5O2S/c1-42-32-15-14-23(25-8-2-3-9-26(25)32)21-40-22-24(43-34-36-28-11-5-6-12-29(28)37-34)20-31(40)33(41)39-18-16-38(17-19-39)30-13-7-4-10-27(30)35/h2-15,24,31H,16-22H2,1H3,(H,36,37)/t24-,31+/m1/s1
• InChIKey: DYAXVRUNUJEMGB-XJFCNFDWSA-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-methoxynaphthalen-1-yl)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-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• 别名: 2-({(3R,5S)-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-[(4-methoxy-1-naphthyl)methyl]-3-pyrrolidinyl}thio)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.437877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.334714
• LogD (pH = 7.4): 5.118641
• Log P: 6.0208774
• 摩尔折射率: 169.6983 cm^3
• 极化性: 67.42538 Å^3
• 极化表面积: 64.7 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: 1
• Log P: 5.8
• LOG S: -7.41
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 6