N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 366816
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-12-6-7-19(27-12)17-10-23(11-18(17)21-16(5)25)20(26)8-9-24-15(4)13(2)14(3)22-24/h6-7,17-18H,8-11H2,1-5H3,(H,21,25)/t17-,18-/m1/s1
• InChIKey: QPWWEJSNEIFRHT-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.997739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5463399
• LogD (pH = 7.4): 0.5490021
• Log P: 0.54903615
• 摩尔折射率: 113.9488 cm^3
• 极化性: 38.94266 Å^3
• 极化表面积: 80.37 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: 1
• Log P: 2.07
• LOG S: -3.68
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5