(1S,5R)-6-(cyclopropylmethyl)-3-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 846930
• 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)Cc1c(cc(n2nccc2)cc1)C)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C22H28N4O/c1-16-11-20(26-10-2-9-23-26)7-5-18(16)13-24-14-19-6-8-21(15-24)25(22(19)27)12-17-3-4-17/h2,5,7,9-11,17,19,21H,3-4,6,8,12-15H2,1H3/t19-,21+/m0/s1
• InChIKey: JJUAEHJSBWVXMU-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[2-methyl-4-(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): 0.052756254
• LogD (pH = 7.4): 1.7685281
• Log P: 3.0521295
• 摩尔折射率: 107.4903 cm^3
• 极化性: 41.82219 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: 2.83
• LOG S: -4.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5