3-{[(2S,4S)-4-fluoro-1-(5-hydroxypyrazine-2-carbonyl)pyrrolidin-2-yl]methyl}-1-methyl-1-phenylurea

• ChemBase编号: 500075
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@@H](C[C@@H](C1)F)CNC(=O)N(c1ccccc1)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ncc(nc1)O)CNC(=O)N(c1ccccc1)C
• InChI: InChI=1S/C18H20FN5O3/c1-23(13-5-3-2-4-6-13)18(27)22-8-14-7-12(19)11-24(14)17(26)15-9-21-16(25)10-20-15/h2-6,9-10,12,14H,7-8,11H2,1H3,(H,21,25)(H,22,27)/t12-,14-/m0/s1
• InChIKey: VMJUGVSCHKRLDS-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S,4S)-4-fluoro-1-(5-hydroxypyrazine-2-carbonyl)pyrrolidin-2-yl]methyl}-1-methyl-1-phenylurea
• IUPAC传统名: 3-{[(2S,4S)-4-fluoro-1-(5-hydroxypyrazine-2-carbonyl)pyrrolidin-2-yl]methyl}-1-methyl-1-phenylurea
• 别名: N'-({(2S,4S)-4-fluoro-1-[(5-hydroxypyrazin-2-yl)carbonyl]pyrrolidin-2-yl}methyl)-N-methyl-N-phenylurea

理论计算性质

JChem

• Acid pKa: 9.689909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51519483
• LogD (pH = 7.4): 0.5130331
• Log P: 0.51522243
• 摩尔折射率: 95.0167 cm^3
• 极化性: 35.891026 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -0.5
• LOG S: -2.81
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4