N-[(3S,4R)-4-(4-methylphenyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 833098
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C21H24N4O2/c1-14-3-5-16(6-4-14)18-12-25(13-20(18)23-15(2)26)11-17-7-8-21(27-17)19-9-10-22-24-19/h3-10,18,20H,11-13H2,1-2H3,(H,22,24)(H,23,26)/t18-,20+/m0/s1
• InChIKey: ZCGOVIIOTDASPQ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-4-(4-methylphenyl)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.204508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5960928
• LogD (pH = 7.4): 1.1434324
• Log P: 2.3287637
• 摩尔折射率: 104.8335 cm^3
• 极化性: 41.22174 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.93
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5