2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide

• ChemBase编号: 489444
• 分子式: C13H27N3O4S
• 平均质量: 321.43618
• 单一同位素质量: 321.17222736
• SMILES: S(=O)(=O)(N(CCNC(=O)C(N1C[C@@H](O[C@@H](C1)C)C)C)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(C(=O)NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C13H27N3O4S/c1-10-8-16(9-11(2)20-10)12(3)13(17)14-6-7-15(4)21(5,18)19/h10-12H,6-9H2,1-5H3,(H,14,17)/t10-,11+,12?
• InChIKey: FPNBJCPQJRRMLF-FOSCPWQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• 别名: 2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-{2-[methyl(methylsulfonyl)amino]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.249615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0016468
• LogD (pH = 7.4): -1.0390695
• Log P: -0.99112225
• 摩尔折射率: 81.0889 cm^3
• 极化性: 32.754852 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.94
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5