(2S,4R)-4-amino-1-[4-(4-methoxyphenyl)butanoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 727678
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCCc1ccc(cc1)OC)N
• InChI: InChI=1S/C17H25N3O3/c1-19-17(22)15-10-13(18)11-20(15)16(21)5-3-4-12-6-8-14(23-2)9-7-12/h6-9,13,15H,3-5,10-11,18H2,1-2H3,(H,19,22)/t13-,15+/m1/s1
• InChIKey: QRJLPGCSJNQYAC-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[4-(4-methoxyphenyl)butanoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[4-(4-methoxyphenyl)butanoyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[4-(4-methoxyphenyl)butanoyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.551605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6989517
• LogD (pH = 7.4): -1.4971621
• Log P: 0.24076079
• 摩尔折射率: 87.7116 cm^3
• 极化性: 34.48188 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 0.45
• LOG S: -1.91
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6