N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 705767
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H21N3O2/c1-9-16-8-11(15(20)17-9)7-14(19)18-13-6-5-10-3-2-4-12(10)13/h8,10,12-13H,2-7H2,1H3,(H,18,19)(H,16,17,20)/t10-,12-,13-/m0/s1
• InChIKey: QSMCZYUKSDKPSK-DRZSPHRISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41493008
• LogD (pH = 7.4): 0.40948403
• Log P: 0.41506344
• 摩尔折射率: 74.9243 cm^3
• 极化性: 29.090942 Å^3
• 极化表面积: 70.56 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: 2
• Log P: 1.01
• LOG S: -2.07
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 3