(2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 362347
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nc2c(n1C)cccc2)CN1[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COC
• Canonical SMILES: COCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H27N5O3/c1-4-20-19(26)16-9-13(21-18(25)12-27-3)10-24(16)11-17-22-14-7-5-6-8-15(14)23(17)2/h5-8,13,16H,4,9-12H2,1-3H3,(H,20,26)(H,21,25)/t13-,16-/m0/s1
• InChIKey: AJKCQMCRHPSITN-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(methoxyacetyl)amino]-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.352727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5730889
• LogD (pH = 7.4): -0.24896045
• Log P: -0.2428326
• 摩尔折射率: 101.4459 cm^3
• 极化性: 40.569122 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.36
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7