(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(3-hydroxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 465680
• 分子式: C21H25FN2O2S
• 平均质量: 388.4988032
• 单一同位素质量: 388.16207727
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(O)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)O)Sc1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN2O2S/c1-14(2)23-21(26)20-11-19(27-18-8-6-16(22)7-9-18)13-24(20)12-15-4-3-5-17(25)10-15/h3-10,14,19-20,25H,11-13H2,1-2H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: WAOFZOUNLKSLOM-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(3-hydroxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(3-hydroxyphenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-1-(3-hydroxybenzyl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.41951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0598736
• LogD (pH = 7.4): 3.523156
• Log P: 3.7264655
• 摩尔折射率: 108.1041 cm^3
• 极化性: 41.79954 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.14
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5