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

• ChemBase编号: 505013
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)Cn2nccc2C)C[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)Cn1nccc1C
• InChI: InChI=1S/C17H22N4O3/c1-11-6-7-18-21(11)10-17(23)20-8-14(15(9-20)19-13(3)22)16-5-4-12(2)24-16/h4-7,14-15H,8-10H2,1-3H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: RRJZFXMEGFCPFB-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33309096
• LogD (pH = 7.4): -0.3327722
• Log P: -0.33276814
• 摩尔折射率: 99.6167 cm^3
• 极化性: 33.59492 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.45
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4