1-(5-carboxylatopentyl)-3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium

• ChemBase编号: 170390
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: [C@H]1(C[C@H](N(C1=O)C)c1c[n+](ccc1)CCCCCC(=O)[O-])O
• Canonical SMILES: [O-]C(=O)CCCCC[n+]1cccc(c1)[C@@H]1C[C@H](C(=O)N1C)O
• InChI: InChI=1S/C16H22N2O4/c1-17-13(10-14(19)16(17)22)12-6-5-9-18(11-12)8-4-2-3-7-15(20)21/h5-6,9,11,13-14,19H,2-4,7-8,10H2,1H3/t13-,14+/m0/s1
• InChIKey: GPEZCDKUTIUNKA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-carboxylatopentyl)-3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium
• IUPAC传统名: 1-(5-carboxylatopentyl)-3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium
• 别名: (3’R,5’S)-3'-Hydroxy Cotinine N-6-Hexanoic Acid; trans-3'-Hydroxy Cotinine N-6-Hexanoic Acid

登记号

• PubChem SID: 164226300
• PubChem CID: 46781765

理论计算性质

• Acid pKa: 3.670607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0088763
• LogD (pH = 7.4): -4.0132113
• Log P: -3.7837992
• 摩尔折射率: 92.4626 cm^3
• 极化性: 31.398294 Å^3
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H924580

A N-substituted pyridinium compound. A trans-hydroxycotinine derivative.