methyl (2S,4R)-1-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 365792
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CC(=O)Nc1c(C)nn(c1C)CC)O
• InChI: InChI=1S/C15H24N4O4/c1-5-19-10(3)14(9(2)17-19)16-13(21)8-18-7-11(20)6-12(18)15(22)23-4/h11-12,20H,5-8H2,1-4H3,(H,16,21)/t11-,12+/m1/s1
• InChIKey: ANEVWTKALDCYAD-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)carbamoyl]methyl}-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-{2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.42572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71528226
• LogD (pH = 7.4): -0.6884051
• Log P: -0.6880123
• 摩尔折射率: 97.2011 cm^3
• 极化性: 32.46418 Å^3
• 极化表面积: 96.69 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: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.07
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6