methyl (2S,4S)-4-{3-[(4-fluorophenyl)formamido]propanamido}-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 829783
• 分子式: C17H22FN3O4
• 平均质量: 351.3726832
• 单一同位素质量: 351.15943442
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CCNC(=O)c1ccc(cc1)F)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O4/c1-21-10-13(9-14(21)17(24)25-2)20-15(22)7-8-19-16(23)11-3-5-12(18)6-4-11/h3-6,13-14H,7-10H2,1-2H3,(H,19,23)(H,20,22)/t13-,14-/m0/s1
• InChIKey: AECVWBXRKVRCDP-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-{3-[(4-fluorophenyl)formamido]propanamido}-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-{3-[(4-fluorophenyl)formamido]propanamido}-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-({3-[(4-fluorobenzoyl)amino]propanoyl}amino)-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.379613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47744837
• LogD (pH = 7.4): 0.10855537
• Log P: 0.12467365
• 摩尔折射率: 88.9371 cm^3
• 极化性: 34.123104 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.78
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7