2-(azocan-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 398458
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CN3CCCCCCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)CN1CCCCCCC1
• InChI: InChI=1S/C22H32N4O2/c27-21(17-24-12-4-2-1-3-5-13-24)26-15-18-6-7-20(26)16-25(14-18)22(28)19-8-10-23-11-9-19/h8-11,18,20H,1-7,12-17H2/t18-,20+/m0/s1
• InChIKey: ZFSQQHHDVBFZAN-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azocan-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(azocan-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1-azocanylacetyl)-3-isonicotinoyl-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): -1.5337684
• LogD (pH = 7.4): 0.22343561
• Log P: 1.3286679
• 摩尔折射率: 109.6886 cm^3
• 极化性: 42.27885 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.41
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3