methyl (2S)-1-[5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 632089
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCC[C@H]1C(=O)OC)CCc1ccccc1
• InChI: InChI=1S/C25H28N4O5/c1-33-15-22(30)27-18-13-19(24(31)29-11-6-9-21(29)25(32)34-2)23-20(14-18)26-16-28(23)12-10-17-7-4-3-5-8-17/h3-5,7-8,13-14,16,21H,6,9-12,15H2,1-2H3,(H,27,30)/t21-/m0/s1
• InChIKey: OJWUZCQYBIXKOH-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[6-(2-methoxyacetamido)-3-(2-phenylethyl)-1,3-benzodiazole-4-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazol-7-yl]carbonyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.37403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.033582
• LogD (pH = 7.4): 2.0986078
• Log P: 2.0995266
• 摩尔折射率: 127.561 cm^3
• 极化性: 49.1143 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.35
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 7