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

• ChemBase编号: 622966
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(Cn2nccc2)cc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C23H30N4O/c28-23-21-9-10-22(27(23)15-18-3-1-4-18)17-25(16-21)13-19-5-7-20(8-6-19)14-26-12-2-11-24-26/h2,5-8,11-12,18,21-22H,1,3-4,9-10,13-17H2/t21-,22+/m0/s1
• InChIKey: IOVZYOBYSJZQIK-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[4-(1H-pyrazol-1-ylmethyl)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): 0.45488694
• LogD (pH = 7.4): 2.228481
• Log P: 3.0497913
• 摩尔折射率: 122.2044 cm^3
• 极化性: 42.978336 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6