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

• ChemBase编号: 342991
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCc1cscc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCc1ccsc1
• InChI: InChI=1S/C18H22N2O3S/c1-12-3-5-17(23-12)15-9-20(10-16(15)19-13(2)21)18(22)6-4-14-7-8-24-11-14/h3,5,7-8,11,15-16H,4,6,9-10H2,1-2H3,(H,19,21)/t15-,16-/m1/s1
• InChIKey: VSWXZEMHXWOAGJ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183389
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4245859
• LogD (pH = 7.4): 1.424586
• Log P: 1.424586
• 摩尔折射率: 92.4934 cm^3
• 极化性: 35.501945 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.72
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5