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

• ChemBase编号: 377530
• 分子式: C23H25FN4O2S
• 平均质量: 440.5336032
• 单一同位素质量: 440.16822528
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1F)Sc1nc2c([nH]1)cccc2)N1CCOCC1
• InChI: InChI=1S/C23H25FN4O2S/c24-18-6-2-1-5-16(18)14-28-15-17(13-21(28)22(29)27-9-11-30-12-10-27)31-23-25-19-7-3-4-8-20(19)26-23/h1-8,17,21H,9-15H2,(H,25,26)/t17-,21+/m1/s1
• InChIKey: RGAYBEDJXLDQSH-UTKZUKDTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6594211
• LogD (pH = 7.4): 3.0699568
• Log P: 3.2323315
• 摩尔折射率: 119.3108 cm^3
• 极化性: 47.33782 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -3.89
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5