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

• ChemBase编号: 591889
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)CN2CCCCCCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CN1CCCCCCC1
• InChI: InChI=1S/C22H34N4O/c27-22(18-24-11-4-2-1-3-5-12-24)26-16-20-8-9-21(26)17-25(15-20)14-19-7-6-10-23-13-19/h6-7,10,13,20-21H,1-5,8-9,11-12,14-18H2/t20-,21+/m0/s1
• InChIKey: SUZFCZWZZBNEQE-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9762375
• LogD (pH = 7.4): 0.42752838
• Log P: 1.9720721
• 摩尔折射率: 109.3595 cm^3
• 极化性: 42.81433 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.98
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4