(2S,4R)-4-amino-1-(2,6-dimethoxypyrimidine-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 671042
• 分子式: C14H21N5O4
• 平均质量: 323.34764
• 单一同位素质量: 323.15935418
• SMILES: N1(C(=O)c2nc(nc(c2)OC)OC)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(OC)nc(n1)OC)N
• InChI: InChI=1S/C14H21N5O4/c1-4-16-12(20)10-5-8(15)7-19(10)13(21)9-6-11(22-2)18-14(17-9)23-3/h6,8,10H,4-5,7,15H2,1-3H3,(H,16,20)/t8-,10+/m1/s1
• InChIKey: AICNWVATUSTWCK-SCZZXKLOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596415
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6334572
• LogD (pH = 7.4): -2.4313731
• Log P: -0.6938217
• 摩尔折射率: 82.2218 cm^3
• 极化性: 31.447678 Å^3
• 极化表面积: 119.67 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: 7
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.37
• 极化表面积: 119.67 Å^2
• 可自由旋转的化学键: 5