1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 761082
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)CCc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CCc1cccnc1
• InChI: InChI=1S/C19H23N5O/c25-19(6-4-15-2-1-7-20-10-15)24-13-16-3-5-17(24)14-23(12-16)18-11-21-8-9-22-18/h1-2,7-11,16-17H,3-6,12-14H2/t16-,17+/m0/s1
• InChIKey: JVCJMXLWTARCHH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2-pyrazinyl)-6-[3-(3-pyridinyl)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): 0.8537173
• LogD (pH = 7.4): 0.9444149
• Log P: 0.9457385
• 摩尔折射率: 95.795 cm^3
• 极化性: 36.53786 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.25
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4