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

• ChemBase编号: 482635
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CN(c3ccccc3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CN(c1ccccc1)C
• InChI: InChI=1S/C21H25N5O2/c1-24(17-5-3-2-4-6-17)15-20(27)26-13-16-7-8-18(26)14-25(12-16)21(28)19-11-22-9-10-23-19/h2-6,9-11,16,18H,7-8,12-15H2,1H3/t16-,18+/m0/s1
• InChIKey: VKSAYFNLZJFESX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(phenyl)amino]-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(phenyl)amino]-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: N-methyl-N-{2-oxo-2-[(1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}aniline

理论计算性质

JChem

• Acid pKa: 18.54164
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6484619
• LogD (pH = 7.4): 0.6484625
• Log P: 0.6484625
• 摩尔折射率: 106.3142 cm^3
• 极化性: 40.290096 Å^3
• 极化表面积: 69.64 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: 0.79
• LOG S: -2.64
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4