1-{[(2S,4S)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 568147
• 分子式: C15H22FN5O4
• 平均质量: 355.3646832
• 单一同位素质量: 355.16558243
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)N(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)CNC(=O)N(C)C
• InChI: InChI=1S/C15H22FN5O4/c1-18(2)14(24)17-7-10-5-9(16)8-21(10)13(23)11-6-12(22)20(4)15(25)19(11)3/h6,9-10H,5,7-8H2,1-4H3,(H,17,24)/t9-,10-/m0/s1
• InChIKey: VEEKSQSSXGMRER-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2S,4S)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-({(2S,4S)-1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-4-fluoropyrrolidin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.637735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7952751
• LogD (pH = 7.4): -1.7952747
• Log P: -1.7952747
• 摩尔折射率: 87.3843 cm^3
• 极化性: 32.581894 Å^3
• 极化表面积: 93.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.46
• 极化表面积: 96.65 Å^2
• 可自由旋转的化学键: 3