(2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-(propan-2-yl)-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 845016
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)Cc1cnccc1)Cc1nc[nH]c1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)Cc1cccnc1)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)23-19(27)17-7-15(10-25(17)11-16-9-21-12-22-16)24-18(26)6-14-4-3-5-20-8-14/h3-5,8-9,12-13,15,17H,6-7,10-11H2,1-2H3,(H,21,22)(H,23,27)(H,24,26)/t15-,17+/m1/s1
• InChIKey: FTOKHLSYDRSFPT-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-(propan-2-yl)-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-isopropyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1H-imidazol-4-ylmethyl)-N-isopropyl-4-[(pyridin-3-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.90289
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4939789
• LogD (pH = 7.4): -0.69003844
• Log P: -0.65556747
• 摩尔折射率: 101.2747 cm^3
• 极化性: 39.32067 Å^3
• 极化表面积: 103.01 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: 3
• Log P: -2.07
• LOG S: -0.14
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7