2-(3-methoxyphenoxy)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 648486
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)COc2cc(OC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)COc1cccc(c1)OC
• InChI: InChI=1S/C19H28N2O3/c1-3-9-20-11-15-7-8-16(20)13-21(12-15)19(22)14-24-18-6-4-5-17(10-18)23-2/h4-6,10,15-16H,3,7-9,11-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: QTWRCBILXGBVNW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(3-methoxyphenoxy)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(3-methoxyphenoxy)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.569204
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1003855
• LogD (pH = 7.4): 0.5171225
• Log P: 2.072832
• 摩尔折射率: 93.8287 cm^3
• 极化性: 36.898033 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.87
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6