4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase编号: 520295
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)c2ccc(cc2)O)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O2/c26-22-9-6-17(7-10-22)23(27)25-14-16-5-8-20(25)15-24(13-16)21-11-18-3-1-2-4-19(18)12-21/h1-4,6-7,9-10,16,20-21,26H,5,8,11-15H2/t16-,20+/m0/s1
• InChIKey: NIUXMIFJWKHBGT-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• IUPAC传统名: 4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• 别名: 4-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.34255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33295518
• LogD (pH = 7.4): 1.9230459
• Log P: 2.614399
• 摩尔折射率: 107.1296 cm^3
• 极化性: 40.960644 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2