1-[(3S)-3-ethylmorpholin-4-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 506320
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: C(=O)(C(=O)N1[C@H](COCC1)CC)c1n(ccc1)C
• Canonical SMILES: CC[C@H]1COCCN1C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C13H18N2O3/c1-3-10-9-18-8-7-15(10)13(17)12(16)11-5-4-6-14(11)2/h4-6,10H,3,7-9H2,1-2H3/t10-/m0/s1
• InChIKey: GUONQODCQKMWQJ-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-ethylmorpholin-4-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(3S)-3-ethylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[(3S)-3-ethylmorpholin-4-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0750552
• LogD (pH = 7.4): 1.0750552
• Log P: 1.0750552
• 摩尔折射率: 67.4216 cm^3
• 极化性: 25.786339 Å^3
• 极化表面积: 51.54 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: 0
• Log P: -0.53
• LOG S: -1.88
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3