(2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 390896
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCc1[nH]c(=O)[nH]n1)c1c(C)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H23N5O4/c1-10-6-4-5-7-11(10)14-12(8-18(2,16(25)26)23(14)3)15(24)19-9-13-20-17(27)22-21-13/h4-7,12,14H,8-9H2,1-3H3,(H,19,24)(H,25,26)(H2,20,21,22,27)/t12-,14-,18-/m0/s1
• InChIKey: ABLUIPMCHWDQPS-YEWDVWPNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5102915
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.7780939
• LogD (pH = 7.4): -1.8148937
• Log P: -1.7778363
• 摩尔折射率: 96.8076 cm^3
• 极化性: 37.29022 Å^3
• 极化表面积: 123.13 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: 4
• Log P: -0.4
• LOG S: -4.96
• 极化表面积: 131.18 Å^2
• 可自由旋转的化学键: 5