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

• ChemBase编号: 627844
• 分子式: C16H22FN3O2S
• 平均质量: 339.4281832
• 单一同位素质量: 339.14167618
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCSCc1ccc(F)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCSCc1ccc(cc1)F)N
• InChI: InChI=1S/C16H22FN3O2S/c1-19-16(22)14-8-13(18)9-20(14)15(21)6-7-23-10-11-2-4-12(17)5-3-11/h2-5,13-14H,6-10,18H2,1H3,(H,19,22)/t13-,14+/m1/s1
• InChIKey: UANKNDZKRKCKRB-KGLIPLIRSA-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-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-{3-[(4-fluorobenzyl)thio]propanoyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.4558735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4432173
• LogD (pH = 7.4): -1.2414274
• Log P: 0.4964953
• 摩尔折射率: 89.2839 cm^3
• 极化性: 34.710625 Å^3
• 极化表面积: 75.43 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: 0.6
• LOG S: -2.19
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6