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

• ChemBase编号: 386760
• 分子式: C18H26FN3O2S
• 平均质量: 367.4813432
• 单一同位素质量: 367.17297631
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCSCc1ccc(F)cc1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2S/c1-12(2)21-18(24)16-9-15(20)10-22(16)17(23)7-8-25-11-13-3-5-14(19)6-4-13/h3-6,12,15-16H,7-11,20H2,1-2H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: RBCAXMOAWWJEGZ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.346095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6698341
• LogD (pH = 7.4): -0.46804437
• Log P: 1.2698783
• 摩尔折射率: 98.4513 cm^3
• 极化性: 38.379562 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.13
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7