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

• ChemBase编号: 373722
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)COc2cc(OC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)COc1cccc(c1)OC
• InChI: InChI=1S/C19H28N2O4/c1-23-9-8-20-11-15-6-7-16(20)13-21(12-15)19(22)14-25-18-5-3-4-17(10-18)24-2/h3-5,10,15-16H,6-9,11-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: MQYNRLCJSPZNRM-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.569204
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5601326
• LogD (pH = 7.4): 0.21224692
• Log P: 1.1465263
• 摩尔折射率: 95.5996 cm^3
• 极化性: 37.600124 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.86
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7