(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 392963
• 分子式: C22H25FN4O2S
• 平均质量: 428.5229032
• 单一同位素质量: 428.16822528
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(F)ccc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25FN4O2S/c1-29-10-9-24-21(28)20-12-17(14-27(20)13-15-5-4-6-16(23)11-15)30-22-25-18-7-2-3-8-19(18)26-22/h2-8,11,17,20H,9-10,12-14H2,1H3,(H,24,28)(H,25,26)/t17-,20+/m1/s1
• InChIKey: SPJULCRPRWBUBR-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-1-(3-fluorobenzyl)-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7360862
• LogD (pH = 7.4): 3.0552852
• Log P: 3.1801805
• 摩尔折射率: 116.3831 cm^3
• 极化性: 46.224216 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.4
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7