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

• ChemBase编号: 491372
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)CCOc1ccc(F)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)CCOc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O3/c1-13-3-8-19(25-13)17-11-22(12-18(17)21-14(2)23)9-10-24-16-6-4-15(20)5-7-16/h3-8,17-18H,9-12H2,1-2H3,(H,21,23)/t17-,18-/m1/s1
• InChIKey: KWGBWPYEDOVRJS-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4328649
• LogD (pH = 7.4): 1.3149328
• Log P: 1.9250928
• 摩尔折射率: 92.5621 cm^3
• 极化性: 35.65227 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.05
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6