N-[(3S,4R)-1-(furan-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 387265
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(=O)c2cocc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccoc1
• InChI: InChI=1S/C18H20N2O3/c1-12-3-5-14(6-4-12)16-9-20(10-17(16)19-13(2)21)18(22)15-7-8-23-11-15/h3-8,11,16-17H,9-10H2,1-2H3,(H,19,21)/t16-,17+/m0/s1
• InChIKey: PPAGZCMNGCKNOS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(furan-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(furan-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3-furoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.111106
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5080973
• LogD (pH = 7.4): 1.5080973
• Log P: 1.5080973
• 摩尔折射率: 86.956 cm^3
• 极化性: 32.9271 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.0
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3