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

• ChemBase编号: 326845
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Cc3ccc(cc3)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C22H25N3O3/c1-28-19-9-6-16(7-10-19)12-21(26)25-14-17-5-8-18(25)15-24(13-17)22(27)20-4-2-3-11-23-20/h2-4,6-7,9-11,17-18H,5,8,12-15H2,1H3/t17-,18+/m0/s1
• InChIKey: AXFNYNPQNPPWIW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-methoxyphenyl)acetyl]-3-(pyridin-2-ylcarbonyl)-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): 1.7601691
• LogD (pH = 7.4): 1.7601845
• Log P: 1.7601848
• 摩尔折射率: 105.7287 cm^3
• 极化性: 40.708458 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: 1.28
• LOG S: -3.06
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4