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

• ChemBase编号: 599407
• 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)Cn1c(=O)nccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1cccnc1=O)N)CC
• InChI: InChI=1S/C15H23N5O3/c1-3-18(4-2)14(22)12-8-11(16)9-20(12)13(21)10-19-7-5-6-17-15(19)23/h5-7,11-12H,3-4,8-10,16H2,1-2H3/t11-,12-/m0/s1
• InChIKey: FWVUPQCNSOBVRH-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.096912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0488615
• LogD (pH = 7.4): -3.8470497
• Log P: -2.1091545
• 摩尔折射率: 85.1348 cm^3
• 极化性: 32.600662 Å^3
• 极化表面积: 99.31 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: -1.72
• LOG S: -1.39
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 5