(1S,5R)-6-(2-methoxyethyl)-3-{[5-(4-methylphenyl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 541241
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1oc(cc1)c1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C22H28N2O3/c1-16-3-5-17(6-4-16)21-10-9-20(27-21)15-23-13-18-7-8-19(14-23)24(22(18)25)11-12-26-2/h3-6,9-10,18-19H,7-8,11-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: FOYWFFBYUHTJKW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[5-(4-methylphenyl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[5-(4-methylphenyl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[5-(4-methylphenyl)-2-furyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3676437
• LogD (pH = 7.4): 1.2791328
• Log P: 2.7662313
• 摩尔折射率: 105.6347 cm^3
• 极化性: 42.137547 Å^3
• 极化表面积: 45.92 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: 3.11
• LOG S: -4.54
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6