(1S,6R)-9-{[4-(benzyloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 773604
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c24-21-12-18-8-9-19(13-22-21)23(18)14-16-6-10-20(11-7-16)25-15-17-4-2-1-3-5-17/h1-7,10-11,18-19H,8-9,12-15H2,(H,22,24)/t18-,19+/m1/s1
• InChIKey: BENFBOFHWNPZEJ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[4-(benzyloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[4-(benzyloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[4-(benzyloxy)benzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.250415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20355718
• LogD (pH = 7.4): 1.4161083
• Log P: 2.9669807
• 摩尔折射率: 98.0918 cm^3
• 极化性: 38.451275 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.32
• LOG S: -4.49
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5