methyl (2S,4R)-4-(dimethylamino)-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]pyrrolidine-2-carboxylate

• ChemBase编号: 773634
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)C(=O)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1ccc2c(c1)nc([nH]2)C)N(C)C
• InChI: InChI=1S/C18H24N4O3/c1-11-19-14-6-5-12(7-15(14)20-11)8-17(23)22-10-13(21(2)3)9-16(22)18(24)25-4/h5-7,13,16H,8-10H2,1-4H3,(H,19,20)/t13-,16+/m1/s1
• InChIKey: OMSOZZRJUFSAFK-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(2-methyl-1H-benzimidazol-5-yl)acetyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.677141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8814986
• LogD (pH = 7.4): -0.3820107
• Log P: 0.46340656
• 摩尔折射率: 93.5171 cm^3
• 极化性: 37.58837 Å^3
• 极化表面积: 78.53 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: 2.2
• LOG S: -3.59
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5