(3S,5S)-1-(3-methylfuran-2-carbonyl)-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 649522
• 分子式: C17H22N2O6
• 平均质量: 350.36638
• 单一同位素质量: 350.14778643
• SMILES: N1(C(=O)c2c(cco2)C)C[C@@H](C(=O)N2CCOCC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C([C@H]1C[C@@H](CN(C1)C(=O)c1occc1C)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C17H22N2O6/c1-11-2-5-25-14(11)16(21)19-9-12(8-13(10-19)17(22)23)15(20)18-3-6-24-7-4-18/h2,5,12-13H,3-4,6-10H2,1H3,(H,22,23)/t12-,13-/m0/s1
• InChIKey: QROOEZPPXPQBRP-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-(3-methylfuran-2-carbonyl)-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-(3-methylfuran-2-carbonyl)-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(3-methyl-2-furoyl)-5-(4-morpholinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4098196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2480474
• LogD (pH = 7.4): -3.00593
• Log P: -0.12551458
• 摩尔折射率: 87.3658 cm^3
• 极化性: 33.197063 Å^3
• 极化表面积: 100.29 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.23
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 3