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

• ChemBase编号: 789105
• 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](NC(=O)C)CN(C1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H22N2O3S/c1-11-4-5-17(23-11)15-8-20(9-16(15)19-13(3)22)7-14-6-18(12(2)21)24-10-14/h4-6,10,15-16H,7-9H2,1-3H3,(H,19,22)/t15-,16-/m1/s1
• InChIKey: PPRFHFWAFKCAFU-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.619551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22884119
• LogD (pH = 7.4): 1.1714356
• Log P: 1.3333433
• 摩尔折射率: 93.6988 cm^3
• 极化性: 35.875965 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.85
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5