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

• ChemBase编号: 672405
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CN3CCOCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c24-19(15-21-8-10-26-11-9-21)23-13-16-6-7-18(23)14-22(12-16)20(25)17-4-2-1-3-5-17/h1-5,16,18H,6-15H2/t16-,18+/m0/s1
• InChIKey: MTRNPEMOCLYRFF-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(morpholin-4-yl)ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-(morpholin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23896897
• LogD (pH = 7.4): 0.58163095
• Log P: 0.58833635
• 摩尔折射率: 99.576 cm^3
• 极化性: 38.351837 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.21
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3