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

• ChemBase编号: 843940
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22(12-10-18-6-2-1-3-7-18)23(28)26-15-19-9-11-21(26)17-25(14-19)16-20-8-4-5-13-24-20/h1-8,13,19,21H,9-12,14-17H2/t19-,21+/m0/s1
• InChIKey: NRTTZUNYEFREEM-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.422186
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.144196
• LogD (pH = 7.4): 2.9588358
• Log P: 2.9906702
• 摩尔折射率: 108.7332 cm^3
• 极化性: 42.472336 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: 1.5
• LOG S: -1.93
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6