(2S,4R)-4-amino-N-methyl-1-[(3R)-3-phenylbutanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 730501
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)C[C@H](c2ccccc2)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)C[C@H](c1ccccc1)C)N
• InChI: InChI=1S/C16H23N3O2/c1-11(12-6-4-3-5-7-12)8-15(20)19-10-13(17)9-14(19)16(21)18-2/h3-7,11,13-14H,8-10,17H2,1-2H3,(H,18,21)/t11-,13-,14+/m1/s1
• InChIKey: YOCHAOOKESJILG-BNOWGMLFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[(3R)-3-phenylbutanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[(3R)-3-phenylbutanoyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-[(3R)-3-phenylbutanoyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.7196665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.69883
• LogD (pH = 7.4): -1.4970403
• Log P: 0.24088249
• 摩尔折射率: 81.196 cm^3
• 极化性: 31.956833 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.72
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4