(1S,5R)-6-methyl-3-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 411745
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCOc3ccccc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C17H22N2O3/c1-18-14-8-7-13(17(18)21)11-19(12-14)16(20)9-10-22-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3/t13-,14+/m0/s1
• InChIKey: NECQBKBMPKSBAL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-(3-phenoxypropanoyl)-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): 0.9286497
• LogD (pH = 7.4): 0.92864984
• Log P: 0.92864984
• 摩尔折射率: 82.4655 cm^3
• 极化性: 32.23246 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4