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

• ChemBase编号: 445136
• 分子式: C23H25FN4O2S
• 平均质量: 440.5336032
• 单一同位素质量: 440.16822528
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(F)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H25FN4O2S/c24-17-5-3-4-16(12-17)14-28-15-18(13-21(28)22(29)27-8-10-30-11-9-27)31-23-25-19-6-1-2-7-20(19)26-23/h1-7,12,18,21H,8-11,13-15H2,(H,25,26)/t18-,21+/m1/s1
• InChIKey: YFRLRZZZCLYVPJ-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.435345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5081717
• LogD (pH = 7.4): 3.0147924
• Log P: 3.2323315
• 摩尔折射率: 119.3108 cm^3
• 极化性: 47.33795 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -3.91
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5