(1S,6R)-9-(2,2-diphenylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 790862
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c24-19-13-17-11-12-18(14-22-19)23(17)21(25)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2,(H,22,24)/t17-,18+/m1/s1
• InChIKey: ILOLCZUQAKBDQS-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(2,2-diphenylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(2,2-diphenylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(diphenylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.41373
• LogD (pH = 7.4): 2.41373
• Log P: 2.4137301
• 摩尔折射率: 96.066 cm^3
• 极化性: 37.452244 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.53355

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.52
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3