2,6-di-tert-butyl-4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol

• ChemBase编号: 390421
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N1(C(=O)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C23H36N2O2/c1-22(2,3)18-10-16(11-19(20(18)26)23(4,5)6)21(27)25-13-15-8-9-17(14-25)24(7)12-15/h10-11,15,17,26H,8-9,12-14H2,1-7H3/t15-,17-/m1/s1
• InChIKey: JRPJNTSGQHJUGK-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-di-tert-butyl-4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol
• IUPAC传统名: 2,6-di-tert-butyl-4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol
• 别名: 2,6-di-tert-butyl-4-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.753776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6983415
• LogD (pH = 7.4): 3.46319
• Log P: 4.311823
• 摩尔折射率: 112.114 cm^3
• 极化性: 43.14464 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3