N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase编号: 405658
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: N1c2c(OCC1=O)ccc(c2)CC(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C16H21N3O4/c1-19-7-11(6-12(19)8-20)17-15(21)5-10-2-3-14-13(4-10)18-16(22)9-23-14/h2-4,11-12,20H,5-9H2,1H3,(H,17,21)(H,18,22)/t11-,12+/m1/s1
• InChIKey: GLBAXWCHBKFKRM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.59387
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3920019
• LogD (pH = 7.4): -1.6213937
• Log P: -0.8543929
• 摩尔折射率: 85.3998 cm^3
• 极化性: 32.558086 Å^3
• 极化表面积: 90.9 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: 3
• Log P: -0.58
• LOG S: -2.34
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4