methyl N-{[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 849306
• 分子式: C14H19FN4O5
• 平均质量: 342.3228632
• 单一同位素质量: 342.13394795
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)OC
• Canonical SMILES: Cc1cn(CC(=O)N2C[C@H](C[C@H]2CNC(=O)OC)F)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H19FN4O5/c1-8-5-18(13(22)17-12(8)21)7-11(20)19-6-9(15)3-10(19)4-16-14(23)24-2/h5,9-10H,3-4,6-7H2,1-2H3,(H,16,23)(H,17,21,22)/t9-,10-/m0/s1
• InChIKey: QHVUHWYANWBFNQ-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• 别名: methyl ({(2S,4S)-4-fluoro-1-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]pyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 9.7513895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.267583
• LogD (pH = 7.4): -1.2694664
• Log P: -1.2675589
• 摩尔折射率: 78.7775 cm^3
• 极化性: 30.367086 Å^3
• 极化表面积: 108.05 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: -0.95
• LOG S: -2.19
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 5