(2S,4S)-4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 681810
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1([C@H](C(=O)N[C@@H](c2ccccc2)CO)C[C@@H](C1)N)C
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)[C@@H]1C[C@@H](CN1C)N
• InChI: InChI=1S/C14H21N3O2/c1-17-8-11(15)7-13(17)14(19)16-12(9-18)10-5-3-2-4-6-10/h2-6,11-13,18H,7-9,15H2,1H3,(H,16,19)/t11-,12+,13-/m0/s1
• InChIKey: WNJQMBJSDXIFKT-XQQFMLRXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.289675
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.5744438
• LogD (pH = 7.4): -2.4004266
• Log P: -0.45780125
• 摩尔折射率: 73.6284 cm^3
• 极化性: 29.20827 Å^3
• 极化表面积: 78.59 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: 3
• Log P: -0.62
• LOG S: -1.9
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4