N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 695927
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C20H26N4O3/c1-14(25)23-19-13-24(20(26)5-3-4-15-10-21-22-11-15)12-18(19)16-6-8-17(27-2)9-7-16/h6-11,18-19H,3-5,12-13H2,1-2H3,(H,21,22)(H,23,25)/t18-,19+/m0/s1
• InChIKey: HGYPGIQGDWHERY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.276789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.870102
• LogD (pH = 7.4): 0.870244
• Log P: 0.8702459
• 摩尔折射率: 102.8054 cm^3
• 极化性: 39.36291 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.14
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7