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

• ChemBase编号: 457560
• 分子式: C23H24F2N4O2S
• 平均质量: 458.5240664
• 单一同位素质量: 458.15880347
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1nc2c([nH]1)cccc2)F
• InChI: InChI=1S/C23H24F2N4O2S/c24-16-5-6-18(25)15(11-16)13-29-14-17(12-21(29)22(30)28-7-9-31-10-8-28)32-23-26-19-3-1-2-4-20(19)27-23/h1-6,11,17,21H,7-10,12-14H2,(H,26,27)/t17-,21+/m1/s1
• InChIKey: YVRLFILUBHFTBE-UTKZUKDTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.327894
• LogD (pH = 7.4): 3.3235629
• Log P: 3.3750336
• 摩尔折射率: 119.5272 cm^3
• 极化性: 47.019444 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: 4.19
• LOG S: -4.12
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5