(2S,4S)-4-amino-N,N-diethyl-1-(5-hydroxypyrazine-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 409449
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1ncc(nc1)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ncc(nc1)O)N)CC
• InChI: InChI=1S/C14H21N5O3/c1-3-18(4-2)14(22)11-5-9(15)8-19(11)13(21)10-6-17-12(20)7-16-10/h6-7,9,11H,3-5,8,15H2,1-2H3,(H,17,20)/t9-,11-/m0/s1
• InChIKey: SOMXWVSLLXGMOC-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(5-hydroxypyrazine-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(5-hydroxypyrazine-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(5-hydroxypyrazin-2-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.040337
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2251825
• LogD (pH = 7.4): -3.0002291
• Log P: -1.7224358
• 摩尔折射率: 79.9975 cm^3
• 极化性: 30.646769 Å^3
• 极化表面积: 112.65 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: 6
• 质子供体: 2
• Log P: -2.29
• LOG S: -0.8
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 4