(1S,5R)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 660092
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H30N2O2/c1-15-4-7-20-19(10-15)16(2)21(25-20)14-22-11-17-5-6-18(13-22)23(12-17)8-9-24-3/h4,7,10,17-18H,5-6,8-9,11-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: ZRKHPRKBUDXPES-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6-(2-methoxyethyl)-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): -0.22307616
• LogD (pH = 7.4): 1.1521902
• Log P: 3.39084
• 摩尔折射率: 102.3167 cm^3
• 极化性: 40.80653 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.42
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5