(2S,4S)-4-amino-N-ethyl-1-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidine-2-carboxamide

• ChemBase编号: 704231
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1c(C)nc2n1cccc2)N
• InChI: InChI=1S/C17H23N5O2/c1-3-19-17(24)14-8-12(18)10-22(14)16(23)9-13-11(2)20-15-6-4-5-7-21(13)15/h4-7,12,14H,3,8-10,18H2,1-2H3,(H,19,24)/t12-,14-/m0/s1
• InChIKey: KEFRINYOSUQMDW-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.347948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9564466
• LogD (pH = 7.4): -3.0599334
• Log P: -1.2962224
• 摩尔折射率: 91.1424 cm^3
• 极化性: 34.85302 Å^3
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.74
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 4