4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol

• ChemBase编号: 409254
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)c2ccc(cc2)O)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c24-20-10-7-18(8-11-20)21(25)23-14-17-6-9-19(15-23)22(13-17)12-16-4-2-1-3-5-16/h1-5,7-8,10-11,17,19,24H,6,9,12-15H2/t17-,19-/m1/s1
• InChIKey: TUSHOIAWRXTRIW-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.745225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29993048
• LogD (pH = 7.4): 2.0282376
• Log P: 2.4347298
• 摩尔折射率: 99.3948 cm^3
• 极化性: 38.161446 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: 2.26
• LOG S: -3.0
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3