(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 494574
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCC1CCOCC1)c1c(F)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)NCC1CCOCC1
• InChI: InChI=1S/C19H25FN2O4/c1-22-16(19(24)25)10-14(17(22)13-4-2-3-5-15(13)20)18(23)21-11-12-6-8-26-9-7-12/h2-5,12,14,16-17H,6-11H2,1H3,(H,21,23)(H,24,25)/t14-,16-,17-/m0/s1
• InChIKey: BFFTWWDCVZZAKF-XIRDDKMYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-{[(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.486421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.298064
• LogD (pH = 7.4): -1.3071791
• Log P: -1.2980587
• 摩尔折射率: 93.9565 cm^3
• 极化性: 36.4787 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -4.53
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5