N-[(3R,4R)-1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 687008
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C21H28N4O4/c1-21(2,3)18-13(10-17(29-18)19(22)27)11-25-9-7-14(16(26)12-25)24-20(28)15-6-4-5-8-23-15/h4-6,8,10,14,16,26H,7,9,11-12H2,1-3H3,(H2,22,27)(H,24,28)/t14-,16-/m1/s1
• InChIKey: QUXHULIIIHQEHQ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-((3R*,4R*)-1-{[5-(aminocarbonyl)-2-tert-butyl-3-furyl]methyl}-3-hydroxypiperidin-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.567634
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1360788
• LogD (pH = 7.4): 0.4032224
• Log P: 0.65266895
• 摩尔折射率: 108.6777 cm^3
• 极化性: 41.364723 Å^3
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.23
• LOG S: -3.23
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 6