(2S,4S,5R)-1,2-dimethyl-4-{[(5-methyl-1H-pyrazol-3-yl)methyl]carbamoyl}-5-phenylpyrrolidine-2-carboxylic acid

• ChemBase编号: 763364
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)NCc1n[nH]c(c1)C)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-12-9-14(22-21-12)11-20-17(24)15-10-19(2,18(25)26)23(3)16(15)13-7-5-4-6-8-13/h4-9,15-16H,10-11H2,1-3H3,(H,20,24)(H,21,22)(H,25,26)/t15-,16-,19-/m0/s1
• InChIKey: YAXGUENKPGGEAT-BXWFABGCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-1,2-dimethyl-4-{[(5-methyl-1H-pyrazol-3-yl)methyl]carbamoyl}-5-phenylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-1,2-dimethyl-4-{[(5-methyl-1H-pyrazol-3-yl)methyl]carbamoyl}-5-phenylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-1,2-dimethyl-4-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}carbonyl)-5-phenylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0214615
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1229596
• LogD (pH = 7.4): -1.1234068
• Log P: -1.1228338
• 摩尔折射率: 98.0874 cm^3
• 极化性: 37.595757 Å^3
• 极化表面积: 98.32 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: 3
• Log P: 1.11
• LOG S: -4.82
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5