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

• ChemBase编号: 332556
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)cc(oc1)CN1CCOCC1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H26N2O5/c1-2-17(22)3-4-19(11-15(17)20)16(21)13-9-14(24-12-13)10-18-5-7-23-8-6-18/h9,12,15,20,22H,2-8,10-11H2,1H3/t15-,17-/m1/s1
• InChIKey: HLZXULHMYPOMSF-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8446797
• LogD (pH = 7.4): -0.52093303
• Log P: -0.51475483
• 摩尔折射率: 88.9215 cm^3
• 极化性: 34.203415 Å^3
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.22
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 4