1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one

• ChemBase编号: 822835
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: N1(C(=O)CCc2oc(cc2)c2ccc(cc2)C)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C21H27NO4/c1-3-21(25)12-13-22(14-19(21)23)20(24)11-9-17-8-10-18(26-17)16-6-4-15(2)5-7-16/h4-8,10,19,23,25H,3,9,11-14H2,1-2H3/t19-,21-/m1/s1
• InChIKey: SZCCJLQOAYNSFS-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• 别名: (3R*,4R*)-4-ethyl-1-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1118233
• LogD (pH = 7.4): 2.1118228
• Log P: 2.1118233
• 摩尔折射率: 100.1656 cm^3
• 极化性: 40.0377 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.64
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5