(2S,4S)-4-amino-N-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 752493
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(oc(cc1)CNC(=O)[C@H]1N(C[C@H](C1)N)C)c1c(Cl)cccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCc1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C17H20ClN3O2/c1-21-10-11(19)8-15(21)17(22)20-9-12-6-7-16(23-12)13-4-2-3-5-14(13)18/h2-7,11,15H,8-10,19H2,1H3,(H,20,22)/t11-,15-/m0/s1
• InChIKey: WERSMLXLVRQAJK-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-{[5-(2-chlorophenyl)-2-furyl]methyl}-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6715227
• LogD (pH = 7.4): -0.5367985
• Log P: 1.4040515
• 摩尔折射率: 89.8753 cm^3
• 极化性: 36.440025 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.94
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 4