(2S,4S)-4-(3,5-difluorobenzamido)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 763873
• 分子式: C17H19F2N5O2
• 平均质量: 363.3618664
• 单一同位素质量: 363.15068131
• SMILES: N1([C@H](C(=O)NCc2ncc[nH]2)C[C@H](NC(=O)c2cc(cc(c2)F)F)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1ncc[nH]1)NC(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H19F2N5O2/c1-24-9-13(23-16(25)10-4-11(18)6-12(19)5-10)7-14(24)17(26)22-8-15-20-2-3-21-15/h2-6,13-14H,7-9H2,1H3,(H,20,21)(H,22,26)(H,23,25)/t13-,14-/m0/s1
• InChIKey: MSDVLZCULUPVOP-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3,5-difluorobenzamido)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(3,5-difluorobenzamido)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(3,5-difluorobenzoyl)amino]-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.50652
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.427723
• LogD (pH = 7.4): 0.02589406
• Log P: 0.08565503
• 摩尔折射率: 90.4948 cm^3
• 极化性: 33.954834 Å^3
• 极化表面积: 90.12 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: 3
• Log P: -0.21
• LOG S: -2.98
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5