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

• ChemBase编号: 523754
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCCn1nccc1)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCCn1cccn1
• InChI: InChI=1S/C21H28N4O3/c1-15-8-5-6-9-16(15)18-17(14-21(2,24(18)3)20(27)28-4)19(26)22-11-13-25-12-7-10-23-25/h5-10,12,17-18H,11,13-14H2,1-4H3,(H,22,26)/t17-,18-,21-/m0/s1
• InChIKey: NBWFVGOQUGJRDM-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.525967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04614245
• LogD (pH = 7.4): 1.7390867
• Log P: 2.1871943
• 摩尔折射率: 117.9626 cm^3
• 极化性: 41.526184 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.45
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6