1-{2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 763745
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-16(26)20-7-2-3-8-21(20)22(27)25-13-17-9-10-19(25)15-24(12-17)14-18-6-4-5-11-23-18/h2-8,11,17,19H,9-10,12-15H2,1H3/t17-,19+/m0/s1
• InChIKey: GZRRNXTXZYSJDV-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.478733
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0298681
• LogD (pH = 7.4): 1.8058455
• Log P: 1.834364
• 摩尔折射率: 105.1376 cm^3
• 极化性: 40.39044 Å^3
• 极化表面积: 53.51 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: 0.03
• LOG S: -1.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4