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

• ChemBase编号: 856307
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22(20-6-2-1-3-7-20)10-11-23(28)26-16-19-8-9-21(26)17-25(15-19)14-18-5-4-12-24-13-18/h1-7,12-13,19,21H,8-11,14-17H2/t19-,21+/m0/s1
• InChIKey: ZTTJGXRXHQHAFO-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butane-1,4-dione
• IUPAC传统名: 1-phenyl-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butane-1,4-dione
• 别名: 4-oxo-1-phenyl-4-[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 14.950878
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19662325
• LogD (pH = 7.4): 1.6989902
• Log P: 1.920172
• 摩尔折射率: 109.2969 cm^3
• 极化性: 42.451324 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6