(1R,5R)-3-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 485119
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C21H28N2O4/c1-14-18-7-6-17(26-3)10-19(18)27-20(14)21(24)23-12-15-4-5-16(13-23)22(11-15)8-9-25-2/h6-7,10,15-16H,4-5,8-9,11-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: SOWNNOLZYAOVDY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3157496
• LogD (pH = 7.4): 1.4379778
• Log P: 2.076343
• 摩尔折射率: 104.0678 cm^3
• 极化性: 41.002113 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.01
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5