(1S,5R)-6-(cyclobutylmethyl)-3-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 819211
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(n2nccc2)ccc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H28N4O/c27-22-19-8-9-21(25(22)14-17-4-1-5-17)16-24(15-19)13-18-6-2-7-20(12-18)26-11-3-10-23-26/h2-3,6-7,10-12,17,19,21H,1,4-5,8-9,13-16H2/t19-,21+/m0/s1
• InChIKey: JNPWVKMJFWKVQC-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[3-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[3-(1H-pyrazol-1-yl)benzyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37449348
• LogD (pH = 7.4): 2.1483705
• Log P: 2.9832768
• 摩尔折射率: 107.0501 cm^3
• 极化性: 41.901054 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5