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

• ChemBase编号: 831622
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1cnc(nc1)OC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc(nc1)OC)N)CC
• InChI: InChI=1S/C15H23N5O3/c1-4-19(5-2)14(22)12-6-11(16)9-20(12)13(21)10-7-17-15(23-3)18-8-10/h7-8,11-12H,4-6,9,16H2,1-3H3/t11-,12+/m1/s1
• InChIKey: LEKUIUCRIMMERP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(2-methoxypyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(2-methoxypyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-[(2-methoxypyrimidin-5-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.393908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8756146
• LogD (pH = 7.4): -2.673548
• Log P: -0.9359743
• 摩尔折射率: 85.4624 cm^3
• 极化性: 32.546837 Å^3
• 极化表面积: 101.65 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: 1
• Log P: -1.84
• LOG S: -1.28
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5