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

• ChemBase编号: 355403
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-20(9-7-16-4-2-1-3-5-16)25-14-17-6-8-18(25)15-24(13-17)21(27)19-12-22-10-11-23-19/h1-5,10-12,17-18H,6-9,13-15H2/t17-,18+/m0/s1
• InChIKey: VGWVGWHTFJLGCC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-phenyl-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(3-phenylpropanoyl)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1447517
• LogD (pH = 7.4): 1.1447523
• Log P: 1.1447523
• 摩尔折射率: 101.7096 cm^3
• 极化性: 39.141575 Å^3
• 极化表面积: 66.4 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: 1.2
• LOG S: -2.88
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4