N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[4-(thiophen-2-yl)butanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 755370
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCCc1sccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCCc1cccs1
• InChI: InChI=1S/C19H24N2O3S/c1-13-8-9-18(24-13)16-11-21(12-17(16)20-14(2)22)19(23)7-3-5-15-6-4-10-25-15/h4,6,8-10,16-17H,3,5,7,11-12H2,1-2H3,(H,20,22)/t16-,17-/m1/s1
• InChIKey: LONHQZFRMYJQBH-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.14506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.001594
• LogD (pH = 7.4): 2.001594
• Log P: 2.001594
• 摩尔折射率: 97.0325 cm^3
• 极化性: 37.33735 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.16
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6