(2S,4S)-4-amino-1-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 848864
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(nc1OC)OC)N
• InChI: InChI=1S/C15H22N4O4/c1-4-17-13(20)11-7-9(16)8-19(11)15(21)10-5-6-12(22-2)18-14(10)23-3/h5-6,9,11H,4,7-8,16H2,1-3H3,(H,17,20)/t9-,11-/m0/s1
• InChIKey: JSWRUKDJMHQELU-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.634105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3978064
• LogD (pH = 7.4): -2.19574
• Log P: -0.4581626
• 摩尔折射率: 84.1401 cm^3
• 极化性: 32.28337 Å^3
• 极化表面积: 106.78 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: 6
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.57
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 5