N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide

• ChemBase编号: 727233
• 分子式: C9H13FN4O4S
• 平均质量: 292.2873232
• 单一同位素质量: 292.06415414
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H13FN4O4S/c10-5-1-6(11-2-5)3-13-19(17,18)7-4-12-9(16)14-8(7)15/h4-6,11,13H,1-3H2,(H2,12,14,15,16)/t5-,6-/m0/s1
• InChIKey: LZPKNARFAGNGLC-WDSKDSINSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,4-dioxo-1,3-dihydropyrimidine-5-sulfonamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.6357937
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.7410984
• LogD (pH = 7.4): -3.1510181
• Log P: -2.9180717
• 摩尔折射率: 62.5718 cm^3
• 极化性: 24.914719 Å^3
• 极化表面积: 116.4 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: 5
• 质子供体: 4
• Log P: -1.68
• LOG S: -2.26
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 3