2-methyl-2-(3-methylphenoxy)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 645455
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)C(Oc2cc(ccc2)C)(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C(Oc1cccc(c1)C)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-5-11-22-13-17-9-10-18(22)15-23(14-17)20(24)21(3,4)25-19-8-6-7-16(2)12-19/h6-8,12,17-18H,5,9-11,13-15H2,1-4H3/t17-,18-/m1/s1
• InChIKey: MPKDCNRQTRWZKB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(3-methylphenoxy)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 2-methyl-2-(3-methylphenoxy)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-[2-methyl-2-(3-methylphenoxy)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6956168
• LogD (pH = 7.4): 2.3900614
• Log P: 3.745455
• 摩尔折射率: 101.6139 cm^3
• 极化性: 39.833546 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.99
• LOG S: -5.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5