(1S,5R)-6-benzyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 487093
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)[C@@H]2CN(CC(=O)N3CCOCC3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c24-19(22-8-10-26-11-9-22)15-21-13-17-6-7-18(14-21)23(20(17)25)12-16-4-2-1-3-5-16/h1-5,17-18H,6-15H2/t17-,18+/m0/s1
• InChIKey: MACXKMXFXUVBIM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[2-(4-morpholinyl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8835742
• LogD (pH = 7.4): 0.44187734
• Log P: 0.5722047
• 摩尔折射率: 98.9201 cm^3
• 极化性: 38.564297 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.23
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4