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

• ChemBase编号: 515118
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(ncc2c1cccc2)CC(=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)Cn1ncc2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-13-7-8-19(27-13)16-10-23(11-17(16)22-14(2)25)20(26)12-24-18-6-4-3-5-15(18)9-21-24/h3-9,16-17H,10-12H2,1-2H3,(H,22,25)/t16-,17-/m1/s1
• InChIKey: OLYWDSYTXNAFPC-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48653716
• LogD (pH = 7.4): 0.48654827
• Log P: 0.48654842
• 摩尔折射率: 110.7947 cm^3
• 极化性: 39.282948 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: 2.07
• LOG S: -3.64
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4