(2S,4S)-4-amino-1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 753357
• 分子式: C14H21N5O4
• 平均质量: 323.34764
• 单一同位素质量: 323.15935418
• SMILES: N1(C(=O)c2cc(=O)[nH]c(=O)[nH]2)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(=O)[nH]c(=O)[nH]1)N)CC
• InChI: InChI=1S/C14H21N5O4/c1-3-18(4-2)13(22)10-5-8(15)7-19(10)12(21)9-6-11(20)17-14(23)16-9/h6,8,10H,3-5,7,15H2,1-2H3,(H2,16,17,20,23)/t8-,10-/m0/s1
• InChIKey: FHEGLYQLZVBJFV-WPRPVWTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.643603
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.329439
• LogD (pH = 7.4): -4.1341724
• Log P: -3.163011
• 摩尔折射率: 82.3493 cm^3
• 极化性: 31.311075 Å^3
• 极化表面积: 124.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.25
• LOG S: -0.95
• 极化表面积: 132.36 Å^2
• 可自由旋转的化学键: 4