(1R,5R)-6-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 611924
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc(oc1C(C)(C)C)C(=O)N)N(C)C
• InChI: InChI=1S/C20H32N4O3/c1-20(2,3)17-14(8-16(27-17)18(21)25)11-23-9-13-6-7-15(23)12-24(10-13)19(26)22(4)5/h8,13,15H,6-7,9-12H2,1-5H3,(H2,21,25)/t13-,15-/m1/s1
• InChIKey: MFJSSMCKOSYPAS-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{[5-(aminocarbonyl)-2-tert-butyl-3-furyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.728108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9971438
• LogD (pH = 7.4): 0.66199285
• Log P: 1.0484936
• 摩尔折射率: 105.2262 cm^3
• 极化性: 40.01411 Å^3
• 极化表面积: 83.02 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.42
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4