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

• ChemBase编号: 718196
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)Cc3cc(OC)ccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-28-20-6-2-4-16(10-20)11-21(26)25-14-17-7-8-19(25)15-24(13-17)22(27)18-5-3-9-23-12-18/h2-6,9-10,12,17,19H,7-8,11,13-15H2,1H3/t17-,19+/m0/s1
• InChIKey: MGBVNKDEDIIXIW-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-methoxyphenyl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-methoxyphenyl)acetyl]-3-(3-pyridinylcarbonyl)-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): 1.3693959
• LogD (pH = 7.4): 1.3742719
• Log P: 1.3743345
• 摩尔折射率: 106.1007 cm^3
• 极化性: 40.703552 Å^3
• 极化表面积: 62.74 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: 1.0
• LOG S: -2.82
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4