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

• ChemBase编号: 744261
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H19N3O3/c18-12(6-9-7-15-14(20)17-13(9)19)16-11-5-4-8-2-1-3-10(8)11/h7-8,10-11H,1-6H2,(H,16,18)(H2,15,17,19,20)/t8-,10-,11-/m0/s1
• InChIKey: VNFQFAJRCQYRJJ-LSJOCFKGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: 2-(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: 9.673666
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.06882754
• LogD (pH = 7.4): 0.066576205
• Log P: 0.068856396
• 摩尔折射率: 71.5439 cm^3
• 极化性: 27.779556 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: 1.07
• LOG S: -2.14
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 3