3-(carbamoylmethoxy)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

• ChemBase编号: 757805
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2cc(OCC(=O)N)ccc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C15H21N3O4/c1-18-7-11(6-12(18)8-19)17-15(21)10-3-2-4-13(5-10)22-9-14(16)20/h2-5,11-12,19H,6-9H2,1H3,(H2,16,20)(H,17,21)/t11-,12+/m1/s1
• InChIKey: VYDSKPSMYMBVFG-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylmethoxy)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• IUPAC传统名: 3-(carbamoylmethoxy)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• 别名: 3-(2-amino-2-oxoethoxy)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.410255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4274135
• LogD (pH = 7.4): -1.6860634
• Log P: -1.102557
• 摩尔折射率: 80.9513 cm^3
• 极化性: 31.245983 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.61
• LOG S: -2.23
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 6