1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-methyl-2-phenylpropan-1-one

• ChemBase编号: 431107
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: C(=O)(N1C[C@H]2N[C@@H](CC1)CC2)C(c1ccccc1)(C)C
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C17H24N2O/c1-17(2,13-6-4-3-5-7-13)16(20)19-11-10-14-8-9-15(12-19)18-14/h3-7,14-15,18H,8-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: FKGUWWQJQOZPGE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-methyl-2-phenylpropan-1-one
• 别名: (1S*,6R*)-3-(2-methyl-2-phenylpropanoyl)-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8365608
• LogD (pH = 7.4): -0.5310093
• Log P: 2.3997672
• 摩尔折射率: 80.5589 cm^3
• 极化性: 31.871792 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.06
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2