2-(azocan-1-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 858707
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)CN2CCCCCCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CN1CCCCCCC1
• InChI: InChI=1S/C23H35N3O/c27-23(19-24-13-7-2-1-3-8-14-24)26-17-21-11-12-22(18-26)25(16-21)15-20-9-5-4-6-10-20/h4-6,9-10,21-22H,1-3,7-8,11-19H2/t21-,22-/m1/s1
• InChIKey: QFLOWSVSTSJWAE-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azocan-1-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(azocan-1-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-(1-azocanylacetyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2302284
• LogD (pH = 7.4): 1.2274384
• Log P: 3.1897447
• 摩尔折射率: 111.5164 cm^3
• 极化性: 43.730083 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.55
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4