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

• ChemBase编号: 507306
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nn(c2c1cccc2)C)C(=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)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C20H22N4O3/c1-12-8-9-18(27-12)15-10-24(11-16(15)21-13(2)25)20(26)19-14-6-4-5-7-17(14)23(3)22-19/h4-9,15-16H,10-11H2,1-3H3,(H,21,25)/t15-,16-/m1/s1
• InChIKey: AJMFGOKWPAZJJF-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.003044 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.144005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0519981
• LogD (pH = 7.4): 1.0519984
• Log P: 1.0519984
• 摩尔折射率: 111.5943 cm^3

Provided by Chembridge

• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.43