(2S,4R)-4-amino-N,N-diethyl-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 839304
• 分子式: C14H27N3O3
• 平均质量: 285.38248
• 单一同位素质量: 285.20524174
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)[C@@H](C(C)C)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](C(C)C)O)N)CC
• InChI: InChI=1S/C14H27N3O3/c1-5-16(6-2)13(19)11-7-10(15)8-17(11)14(20)12(18)9(3)4/h9-12,18H,5-8,15H2,1-4H3/t10-,11+,12-/m1/s1
• InChIKey: WIVGIZFFIQWWPQ-GRYCIOLGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(2R)-2-hydroxy-3-methylbutanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.942906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6884434
• LogD (pH = 7.4): -2.4866135
• Log P: -0.7487417
• 摩尔折射率: 76.9101 cm^3
• 极化性: 30.376091 Å^3
• 极化表面积: 86.87 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: -0.49
• LOG S: -2.17
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5