1-phenyl-4-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butane-1,4-dione

• ChemBase编号: 658955
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)CCC(=O)c1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-19(17-4-2-1-3-5-17)8-9-21(27)25-14-16-6-7-18(25)15-24(13-16)20-12-22-10-11-23-20/h1-5,10-12,16,18H,6-9,13-15H2/t16-,18+/m0/s1
• InChIKey: JGYVCFZJULOKPP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butane-1,4-dione
• IUPAC传统名: 1-phenyl-4-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butane-1,4-dione
• 别名: 4-oxo-1-phenyl-4-[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-1-butanone

理论计算性质

JChem

• Acid pKa: 14.950829
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4634948
• LogD (pH = 7.4): 1.4636028
• Log P: 1.4636042
• 摩尔折射率: 103.3394 cm^3
• 极化性: 39.332745 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5