(2S,4R)-4-amino-1-[3-(2-oxopiperidin-1-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 541171
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCN1C(=O)CCCC1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C16H28N4O3/c1-11(2)18-16(23)13-9-12(17)10-20(13)15(22)6-8-19-7-4-3-5-14(19)21/h11-13H,3-10,17H2,1-2H3,(H,18,23)/t12-,13+/m1/s1
• InChIKey: AFYBTZPABVFHHU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(2-oxopiperidin-1-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-[3-(2-oxopiperidin-1-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-[3-(2-oxopiperidin-1-yl)propanoyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.368248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4643974
• LogD (pH = 7.4): -3.2626076
• Log P: -1.5246849
• 摩尔折射率: 86.3878 cm^3
• 极化性: 33.9347 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.06
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5