N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 785855
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H20N4O3/c1-19-7-11(6-12(19)9-21)18-15(22)8-20-10-17-14-5-3-2-4-13(14)16(20)23/h2-5,10-12,21H,6-9H2,1H3,(H,18,22)/t11-,12+/m1/s1
• InChIKey: AZXGGBDBTRFOEN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4-oxoquinazolin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.655569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3023298
• LogD (pH = 7.4): -1.5355467
• Log P: -0.8203539
• 摩尔折射率: 87.1478 cm^3
• 极化性: 32.37761 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.73
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4