N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 400889
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCOC)CCC)c(=O)[nH]cnc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnc[nH]c1=O)CCOC
• InChI: InChI=1S/C15H24N4O3/c1-3-4-11-8-19(5-6-22-2)9-13(11)18-15(21)12-7-16-10-17-14(12)20/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,18,21)(H,16,17,20)/t11-,13-/m0/s1
• InChIKey: QGCLEFORCHCMCF-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-methoxyethyl)-4-propyl-3-pyrrolidinyl]-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.264791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2279046
• LogD (pH = 7.4): -1.505659
• Log P: -0.6075471
• 摩尔折射率: 82.9 cm^3
• 极化性: 32.05845 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.85
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7