1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 475884
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCn3nccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCn1cccn1
• InChI: InChI=1S/C18H22N6O2/c25-17(4-9-23-8-1-5-21-23)24-12-14-2-3-15(24)13-22(11-14)18(26)16-10-19-6-7-20-16/h1,5-8,10,14-15H,2-4,9,11-13H2/t14-,15+/m0/s1
• InChIKey: XQDZTPCAABONGX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-6-[3-(1H-pyrazol-1-yl)propanoyl]-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): -0.7948439
• LogD (pH = 7.4): -0.7947103
• Log P: -0.7947086
• 摩尔折射率: 105.4884 cm^3
• 极化性: 35.998833 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.44
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4