(2S,4R)-4-amino-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 460252
• 分子式: C15H23N5O4
• 平均质量: 337.37422
• 单一同位素质量: 337.17500424
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cn1ccc(=O)[nH]c1=O)N)CC
• InChI: InChI=1S/C15H23N5O4/c1-3-18(4-2)14(23)11-7-10(16)8-20(11)13(22)9-19-6-5-12(21)17-15(19)24/h5-6,10-11H,3-4,7-9,16H2,1-2H3,(H,17,21,24)/t10-,11+/m1/s1
• InChIKey: TXDQNLABGCAKLE-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[2-(2,4-dioxo-3H-pyrimidin-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.845288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2574854
• LogD (pH = 7.4): -4.0564685
• Log P: -2.7706022
• 摩尔折射率: 86.0253 cm^3
• 极化性: 33.13596 Å^3
• 极化表面积: 116.05 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: 2
• Log P: -2.02
• LOG S: -1.25
• 极化表面积: 121.5 Å^2
• 可自由旋转的化学键: 5