(2S,4S)-4-amino-N,N-diethyl-1-[2-(pyrazin-2-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 568548
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1nccnc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1nccnc1)N)CC
• InChI: InChI=1S/C15H23N5O2/c1-3-19(4-2)15(22)13-7-11(16)10-20(13)14(21)8-12-9-17-5-6-18-12/h5-6,9,11,13H,3-4,7-8,10,16H2,1-2H3/t11-,13-/m0/s1
• InChIKey: CYGYYOHWWGCUQW-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(pyrazin-2-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(pyrazin-2-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-(pyrazin-2-ylacetyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 19.40669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5426216
• LogD (pH = 7.4): -3.340821
• Log P: -1.6029078
• 摩尔折射率: 81.7545 cm^3
• 极化性: 32.030228 Å^3
• 极化表面积: 92.42 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: 5
• 质子供体: 1
• Log P: -1.82
• LOG S: -1.18
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5