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

• ChemBase编号: 654128
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N[C@@H]1[C@H](NC2CCCCCC2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1S(=O)(=O)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C15H24N4O4S/c20-14-13(9-16-15(21)18-14)24(22,23)19-12-8-7-11(12)17-10-5-3-1-2-4-6-10/h9-12,17,19H,1-8H2,(H2,16,18,20,21)/t11-,12+/m1/s1
• InChIKey: WLPGUMQRSFFEQZ-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.885579
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.5720558
• LogD (pH = 7.4): -1.1601684
• Log P: -0.8038039
• 摩尔折射率: 88.2314 cm^3
• 极化性: 35.287693 Å^3
• 极化表面积: 116.4 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: 4
• Log P: 0.71
• LOG S: -3.46
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 4