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

• ChemBase编号: 774352
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)C(=O)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-13-8-9-18(24-13)16-11-21(12-17(16)20-14(2)22)19(23)10-15-6-4-3-5-7-15/h3-9,16-17H,10-12H2,1-2H3,(H,20,22)/t16-,17-/m1/s1
• InChIKey: YUUAFYGWVMKVQD-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.1995754
• LogD (pH = 7.4): 1.1995754
• Log P: 1.1995754
• 摩尔折射率: 90.7866 cm^3
• 极化性: 34.97461 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.3018465
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 2.14
• LOG S: -3.41
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1