methyl (2S,4S)-1-methyl-4-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 586591
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC)c2)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc2c(c1)nc(n2c1ccccc1)C
• InChI: InChI=1S/C22H24N4O3/c1-14-23-18-11-15(9-10-19(18)26(14)17-7-5-4-6-8-17)21(27)24-16-12-20(22(28)29-3)25(2)13-16/h4-11,16,20H,12-13H2,1-3H3,(H,24,27)/t16-,20-/m0/s1
• InChIKey: TVAAHQLCWBXSJV-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-(2-methyl-1-phenyl-1,3-benzodiazole-5-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[(2-methyl-1-phenyl-1H-benzimidazol-5-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.730409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5806849
• LogD (pH = 7.4): 2.129908
• Log P: 2.1411996
• 摩尔折射率: 119.5626 cm^3
• 极化性: 43.970222 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 3.33
• LOG S: -4.91
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5