(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 512950
• 分子式: C21H24ClFN2O2S
• 平均质量: 422.9438632
• 单一同位素质量: 422.12310492
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)Sc1ccc(cc1)F
• InChI: InChI=1S/C21H24ClFN2O2S/c1-27-11-10-24-21(26)20-12-18(28-17-8-6-16(23)7-9-17)14-25(20)13-15-4-2-3-5-19(15)22/h2-9,18,20H,10-14H2,1H3,(H,24,26)/t18-,20+/m1/s1
• InChIKey: UJSKBUSVPDNBQY-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-chlorobenzyl)-4-[(4-fluorophenyl)thio]-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.087214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5436726
• LogD (pH = 7.4): 3.7262588
• Log P: 3.813717
• 摩尔折射率: 112.8041 cm^3
• 极化性: 43.774654 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.54
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7