(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-({[(propan-2-yl)carbamoyl]methyl}carbamoyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 703558
• 分子式: C18H24FN3O4
• 平均质量: 365.3992632
• 单一同位素质量: 365.17508448
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCC(=O)NC(C)C)c1c(F)cccc1)C
• Canonical SMILES: CC(NC(=O)CNC(=O)[C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)C
• InChI: InChI=1S/C18H24FN3O4/c1-10(2)21-15(23)9-20-17(24)12-8-14(18(25)26)22(3)16(12)11-6-4-5-7-13(11)19/h4-7,10,12,14,16H,8-9H2,1-3H3,(H,20,24)(H,21,23)(H,25,26)/t12-,14-,16-/m0/s1
• InChIKey: JITFPNMJCYJGSF-NOLJZWGESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-({[(propan-2-yl)carbamoyl]methyl}carbamoyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2-fluorophenyl)-4-[(isopropylcarbamoyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2-fluorophenyl)-4-({[2-(isopropylamino)-2-oxoethyl]amino}carbonyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2988293
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0528774
• LogD (pH = 7.4): -2.0614142
• Log P: -2.052851
• 摩尔折射率: 92.6339 cm^3
• 极化性: 35.911995 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 3
• Log P: 0.66
• LOG S: -4.5
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6