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

• ChemBase编号: 670053
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)C(=O)c2n(ccc2)C)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)C(=O)c1cccn1C
• InChI: InChI=1S/C18H21N3O4/c1-11-6-7-16(25-11)13-9-21(10-14(13)19-12(2)22)18(24)17(23)15-5-4-8-20(15)3/h4-8,13-14H,9-10H2,1-3H3,(H,19,22)/t13-,14-/m1/s1
• InChIKey: HMUPHOXAGBZVJK-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.052158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3026301
• LogD (pH = 7.4): 0.30263013
• Log P: 0.30263016
• 摩尔折射率: 91.2097 cm^3
• 极化性: 34.556465 Å^3
• 极化表面积: 84.55 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: -0.31
• LOG S: -2.75
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 4