N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 745120
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C16H21N3O2/c20-15(18-13-7-6-9-2-1-3-11(9)13)12-8-17-14(10-4-5-10)19-16(12)21/h8-11,13H,1-7H2,(H,18,20)(H,17,19,21)/t9-,11-,13-/m0/s1
• InChIKey: SJNFVNMKQUKRSU-GAFUQQFSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-cyclopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2620854
• LogD (pH = 7.4): 1.2515022
• Log P: 1.2622254
• 摩尔折射率: 77.7743 cm^3
• 极化性: 30.2064 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: 0.89
• LOG S: -2.06
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 3