1-[(1R,5R)-6-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 690974
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3oc(cc3)c3ccc(cc3)OCC)C[C@H](C1)CC2
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C22H28N2O3/c1-3-26-20-8-5-18(6-9-20)22-11-10-21(27-22)15-24-13-17-4-7-19(24)14-23(12-17)16(2)25/h5-6,8-11,17,19H,3-4,7,12-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: QQASCPGVHFEDEX-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-{[5-(4-ethoxyphenyl)-2-furyl]methyl}-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): -0.37230894
• LogD (pH = 7.4): 1.3963819
• Log P: 2.3853524
• 摩尔折射率: 105.3598 cm^3
• 极化性: 42.198307 Å^3
• 极化表面积: 45.92 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: 3.32
• LOG S: -4.72
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5