methyl (2S,4R)-4-(3-cyano-5-fluorobenzamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 495557
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(C#N)cc(c2)F)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C15H16FN3O3/c1-19-8-12(6-13(19)15(21)22-2)18-14(20)10-3-9(7-17)4-11(16)5-10/h3-5,12-13H,6,8H2,1-2H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: YMLYTIKBYINUCK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(3-cyano-5-fluorobenzamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(3-cyano-5-fluorobenzamido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-[(3-cyano-5-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.886368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44319254
• LogD (pH = 7.4): 0.8406651
• Log P: 0.8490403
• 摩尔折射率: 77.1558 cm^3
• 极化性: 29.211006 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.84
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 4