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

• ChemBase编号: 486197
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: n1(c(nc2c1c(C(=O)N1[C@H](C(=O)OC)CCC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC[C@H]1C(=O)OC)C)C1CCC1
• InChI: InChI=1S/C22H28N4O5/c1-25-19-15(21(28)26-9-5-8-17(26)22(29)31-3)10-14(23-18(27)12-30-2)11-16(19)24-20(25)13-6-4-7-13/h10-11,13,17H,4-9,12H2,1-3H3,(H,23,27)/t17-/m0/s1
• InChIKey: MMJVUWZKTLAIGT-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3013976
• LogD (pH = 7.4): 1.4318461
• Log P: 1.433822
• 摩尔折射率: 114.6343 cm^3
• 极化性: 44.34005 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.08
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5