N-[(1R,3R)-3-aminocyclopentyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide

• ChemBase编号: 827975
• 分子式: C9H14N4O4S
• 平均质量: 274.29686
• 单一同位素质量: 274.07357595
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H14N4O4S/c10-5-1-2-6(3-5)13-18(16,17)7-4-11-9(15)12-8(7)14/h4-6,13H,1-3,10H2,(H2,11,12,14,15)/t5-,6-/m1/s1
• InChIKey: FLQJWMPYZHNFHO-PHDIDXHHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2,4-dioxo-1,3-dihydropyrimidine-5-sulfonamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.7428102
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.9542804
• LogD (pH = 7.4): -3.55212
• Log P: -3.1589205
• 摩尔折射率: 62.707 cm^3
• 极化性: 25.061705 Å^3
• 极化表面积: 130.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.76
• LOG S: -2.06
• 极化表面积: 137.91 Å^2
• 可自由旋转的化学键: 2