5-tert-butyl-4-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 755989
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C20H32N2O3/c1-13-11-22(9-8-20(13,24)15-6-5-7-15)12-14-10-16(18(21)23)25-17(14)19(2,3)4/h10,13,15,24H,5-9,11-12H2,1-4H3,(H2,21,23)/t13-,20+/m1/s1
• InChIKey: JLYOTVJXVQXTMB-XCLFUZPHSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.620966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49386346
• LogD (pH = 7.4): 1.2770393
• Log P: 2.2368848
• 摩尔折射率: 99.1867 cm^3
• 极化性: 38.26707 Å^3
• 极化表面积: 79.7 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: 2.24
• LOG S: -3.65
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5