(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-olate

• ChemBase编号: 177601
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1cc(c(c(c1)C)NC(=O)[C@H]1[N+](CCCC1)(CCC)[O-])C
• Canonical SMILES: CCC[N+]1([O-])CCCC[C@H]1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C17H26N2O2/c1-4-11-19(21)12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-,19?/m0/s1
• InChIKey: RVWGBWHPDXEKHY-FUKCDUGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-olate
• IUPAC传统名: (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-olate
• 别名: (2S)-N-(2,6-Dimethylphenyl)-1-oxido-1-propyl-2-piperidinecarboxamide; Ropivacaine N-Oxide

登记号

• PubChem SID: 164233511
• PubChem CID: 71752107

理论计算性质

• Acid pKa: 13.333116
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.946575
• LogD (pH = 7.4): 2.9465744
• Log P: 2.946575
• 摩尔折射率: 87.6372 cm^3
• 极化性: 32.555305 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R675010

The N-oxide of the local anesthetic Ropivacaine (R675000).