(2S,4R)-N-ethyl-1-(2-methoxyacetyl)-4-[3-(4-methyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 467602
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCn1ncc(c1)C)C(=O)COC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)COC)NC(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C17H27N5O4/c1-4-18-17(25)14-7-13(10-22(14)16(24)11-26-3)20-15(23)5-6-21-9-12(2)8-19-21/h8-9,13-14H,4-7,10-11H2,1-3H3,(H,18,25)(H,20,23)/t13-,14+/m1/s1
• InChIKey: BRSKGMTUSSRARF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(2-methoxyacetyl)-4-[3-(4-methyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(2-methoxyacetyl)-4-[3-(4-methylpyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(methoxyacetyl)-4-{[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.971914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4707661
• LogD (pH = 7.4): -1.4706446
• Log P: -1.470643
• 摩尔折射率: 106.1132 cm^3
• 极化性: 36.531208 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.21
• LOG S: -2.14
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8