N-{3-[(3S)-3-ethylmorpholin-4-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 458496
• 分子式: C11H22N2O4S
• 平均质量: 278.36838
• 单一同位素质量: 278.13002819
• SMILES: S(=O)(=O)(N(CCC(=O)N1[C@H](COCC1)CC)C)C
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C11H22N2O4S/c1-4-10-9-17-8-7-13(10)11(14)5-6-12(2)18(3,15)16/h10H,4-9H2,1-3H3/t10-/m0/s1
• InChIKey: DDJQNYLAQFQPLB-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3S)-3-ethylmorpholin-4-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[(3S)-3-ethylmorpholin-4-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[(3S)-3-ethylmorpholin-4-yl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0118951
• LogD (pH = 7.4): -1.0118948
• Log P: -1.0118948
• 摩尔折射率: 68.2772 cm^3
• 极化性: 27.570126 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.76
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4