(2S,4S)-4-(3,4-difluorobenzamido)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 723732
• 分子式: C19H25F2N3O2
• 平均质量: 365.4175064
• 单一同位素质量: 365.1914835
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(c(cc2)F)F)C1)C/C(=C/C)/C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C/C(=C/C)/C)NC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H25F2N3O2/c1-4-12(3)10-24-11-14(9-17(24)19(26)22-5-2)23-18(25)13-6-7-15(20)16(21)8-13/h4,6-8,14,17H,5,9-11H2,1-3H3,(H,22,26)(H,23,25)/b12-4+/t14-,17-/m0/s1
• InChIKey: QAWBAIMIYCZFFK-FJACNZAWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3,4-difluorobenzamido)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(3,4-difluorobenzamido)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3,4-difluorobenzoyl)amino]-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.993879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8416196
• LogD (pH = 7.4): 2.034558
• Log P: 2.1245396
• 摩尔折射率: 97.4672 cm^3
• 极化性: 36.406986 Å^3
• 极化表面积: 61.44 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: 2.79
• LOG S: -4.25
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6