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

• ChemBase编号: 850079
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cn1ncc(c1)C)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C18H25N5O3/c1-3-19-18(25)16-6-15(10-22(16)9-14-4-5-26-12-14)21-17(24)11-23-8-13(2)7-20-23/h4-5,7-8,12,15-16H,3,6,9-11H2,1-2H3,(H,19,25)(H,21,24)/t15-,16+/m1/s1
• InChIKey: XNKKECCKRMJUDO-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.468275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7128199
• LogD (pH = 7.4): 0.07484871
• Log P: 0.10429005
• 摩尔折射率: 107.8152 cm^3
• 极化性: 37.029976 Å^3
• 极化表面积: 92.4 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: -0.42
• LOG S: -2.77
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 7