(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 316282
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(F)cccc1)C(=O)N(Cc1noc(c1)C)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)N(Cc1noc(c1)C)C
• InChI: InChI=1S/C19H22FN3O4/c1-11-8-12(21-27-11)10-22(2)18(24)14-9-16(19(25)26)23(3)17(14)13-6-4-5-7-15(13)20/h4-8,14,16-17H,9-10H2,1-3H3,(H,25,26)/t14-,16-,17-/m0/s1
• InChIKey: FFOHNNFGZZYATP-XIRDDKMYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-({methyl[(5-methylisoxazol-3-yl)methyl]amino}carbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6724911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1242847
• LogD (pH = 7.4): -1.1343939
• Log P: -1.1243114
• 摩尔折射率: 96.2418 cm^3
• 极化性: 36.525932 Å^3
• 极化表面积: 86.88 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: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -4.58
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5