(3S,4S)-4-methyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidine-3,4-diol

• ChemBase编号: 854630
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)cc(oc1)CN1CCOCC1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H24N2O5/c1-16(21)2-3-18(10-14(16)19)15(20)12-8-13(23-11-12)9-17-4-6-22-7-5-17/h8,11,14,19,21H,2-7,9-10H2,1H3/t14-,16-/m0/s1
• InChIKey: ONRPHVRUIVRSKY-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[5-(morpholin-4-ylmethyl)-3-furoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.367202
• LogD (pH = 7.4): -1.0434554
• Log P: -1.0372772
• 摩尔折射率: 84.3975 cm^3
• 极化性: 32.374847 Å^3
• 极化表面积: 86.38 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: 2
• Log P: -1.42
• LOG S: -1.66
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 3