(2S,4S)-4-amino-1-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 474269
• 分子式: C16H23FN4O2
• 平均质量: 322.3778232
• 单一同位素质量: 322.18050422
• SMILES: N1(C(=O)CN(Cc2ccc(F)cc2)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CN(Cc1ccc(cc1)F)C)N
• InChI: InChI=1S/C16H23FN4O2/c1-19-16(23)14-7-13(18)9-21(14)15(22)10-20(2)8-11-3-5-12(17)6-4-11/h3-6,13-14H,7-10,18H2,1-2H3,(H,19,23)/t13-,14-/m0/s1
• InChIKey: AIOYVJADLNSSJB-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-N-methylpyrrolidine-2-carboxamide
• 别名: N-(4-fluorobenzyl)-N-methylglycyl-(4S)-4-amino-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.458559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7851944
• LogD (pH = 7.4): -2.3934999
• Log P: -0.56637156
• 摩尔折射率: 85.5825 cm^3
• 极化性: 33.171673 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.03
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5