(1S,5R)-3-{[3-(furan-2-yl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 585248
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1cc(c2occc2)ccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H28N2O2/c1-24-11-9-23-15-18-7-8-20(23)16-22(14-18)13-17-4-2-5-19(12-17)21-6-3-10-25-21/h2-6,10,12,18,20H,7-9,11,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: OOWHTPIJNAIGNQ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(furan-2-yl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[3-(furan-2-yl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[3-(2-furyl)benzyl]-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): -0.35921302
• LogD (pH = 7.4): 1.1542358
• Log P: 2.9923449
• 摩尔折射率: 101.0428 cm^3
• 极化性: 40.72866 Å^3
• 极化表面积: 28.85 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: 2.9
• LOG S: -3.15
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6