1-{3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 360780
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H25N3O2/c1-16(26)19-3-2-4-20(11-19)22(27)25-14-18-5-6-21(25)15-24(13-18)12-17-7-9-23-10-8-17/h2-4,7-11,18,21H,5-6,12-15H2,1H3/t18-,21+/m0/s1
• InChIKey: AQAIOHBKCSHHJQ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethanone
• 别名: 1-(3-{[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.883121
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14037715
• LogD (pH = 7.4): 1.5745591
• Log P: 1.7528921
• 摩尔折射率: 105.6598 cm^3
• 极化性: 40.38685 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: 0.86
• LOG S: -1.28
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4