4-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 730582
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C3(C#N)CCOCC3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c21-14-20(6-9-27-10-7-20)19(26)23-11-15-4-5-17(13-23)24(18(15)25)12-16-3-1-2-8-22-16/h1-3,8,15,17H,4-7,9-13H2/t15-,17+/m0/s1
• InChIKey: HAVVXDCTYHGWOI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]oxane-4-carbonitrile
• IUPAC传统名: 4-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]oxane-4-carbonitrile
• 别名: 4-{[(1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.028004996
• LogD (pH = 7.4): -0.010559662
• Log P: -0.010332305
• 摩尔折射率: 97.6857 cm^3
• 极化性: 37.85954 Å^3
• 极化表面积: 86.53 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: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: -1.61
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 3