(2S,4S)-4-amino-N-ethyl-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 595546
• 分子式: C14H21N5O4
• 平均质量: 323.34764
• 单一同位素质量: 323.15935418
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1cc(C)c(=O)[nH]c1=O)N
• InChI: InChI=1S/C14H21N5O4/c1-3-16-13(22)10-4-9(15)6-19(10)11(20)7-18-5-8(2)12(21)17-14(18)23/h5,9-10H,3-4,6-7,15H2,1-2H3,(H,16,22)(H,17,21,23)/t9-,10-/m0/s1
• InChIKey: MEAWUMALJFMSDJ-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.058916
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.4425354
• LogD (pH = 7.4): -4.2411695
• Log P: -2.855219
• 摩尔折射率: 80.7371 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: -1.9
• LOG S: -1.25
• 极化表面积: 130.29 Å^2
• 可自由旋转的化学键: 4