2-{3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenoxy}acetamide

• ChemBase编号: 664034
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c24-22(27)16-29-21-8-4-7-19(11-21)23(28)26-14-18-9-10-20(15-26)25(13-18)12-17-5-2-1-3-6-17/h1-8,11,18,20H,9-10,12-16H2,(H2,24,27)/t18-,20-/m1/s1
• InChIKey: JGGHECBDRLYEDS-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenoxy}acetamide
• 别名: 2-(3-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.111978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8723264
• LogD (pH = 7.4): 0.89179766
• Log P: 1.9262865
• 摩尔折射率: 111.7839 cm^3
• 极化性: 43.120037 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.62
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6