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

• ChemBase编号: 585251
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)Cc2nccnc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cc1cnccn1
• InChI: InChI=1S/C18H26N4O2/c23-18(9-15-10-19-5-6-20-15)22-12-14-1-2-17(22)13-21(11-14)16-3-7-24-8-4-16/h5-6,10,14,16-17H,1-4,7-9,11-13H2/t14-,17+/m0/s1
• InChIKey: FTNWNDTVUDHIKU-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrazin-2-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrazin-2-yl)ethanone
• 别名: (1S*,5R*)-6-(pyrazin-2-ylacetyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7263372
• LogD (pH = 7.4): -2.2647161
• Log P: -0.41969907
• 摩尔折射率: 90.6424 cm^3
• 极化性: 35.56537 Å^3
• 极化表面积: 58.56 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: 1.49
• LOG S: -2.88
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3