N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 462671
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H21N3O3/c1-8-11(14(20)18-15(21)16-8)7-13(19)17-12-6-5-9-3-2-4-10(9)12/h9-10,12H,2-7H2,1H3,(H,17,19)(H2,16,18,20,21)/t9-,10-,12-/m0/s1
• InChIKey: OCUZYQBIFYFZRX-NHCYSSNCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.937995
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.2709133
• LogD (pH = 7.4): 0.26968697
• Log P: 0.2709291
• 摩尔折射率: 77.363 cm^3
• 极化性: 29.60965 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 1.66
• LOG S: -2.74
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 3