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

• ChemBase编号: 400477
• 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(CC(=O)N3CCOCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1CCOCC1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C20H27N3O3/c24-19(21-8-10-26-11-9-21)15-22-12-16-6-7-18(22)14-23(13-16)20(25)17-4-2-1-3-5-17/h1-5,16,18H,6-15H2/t16-,18-/m1/s1
• InChIKey: IRBNLKCKPUMMFN-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(morpholin-4-yl)ethanone
• 别名: (1R*,5R*)-3-benzoyl-6-[2-(4-morpholinyl)-2-oxoethyl]-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): -0.9552457
• LogD (pH = 7.4): 0.43235976
• 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: 0.91
• LOG S: -2.58
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3