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

• ChemBase编号: 734533
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1[C@@H]2CNC(=O)C[C@H]1CC2)CC
• InChI: InChI=1S/C18H27N3O/c1-3-20(4-2)15-7-5-14(6-8-15)13-21-16-9-10-17(21)12-19-18(22)11-16/h5-8,16-17H,3-4,9-13H2,1-2H3,(H,19,22)/t16-,17+/m1/s1
• InChIKey: OAKGONGKUWLYLU-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.468368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2083536
• LogD (pH = 7.4): 0.24128954
• Log P: 2.2218385
• 摩尔折射率: 90.9418 cm^3
• 极化性: 34.84559 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.84
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5