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

• ChemBase编号: 622765
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-15(24)22-12-16-5-6-19(14-22)23(13-16)20(25)17-3-2-4-18(11-17)21-7-9-26-10-8-21/h2-4,11,16,19H,5-10,12-14H2,1H3/t16-,19+/m0/s1
• InChIKey: ZDUPUGOVYAQTGF-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[3-(morpholin-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[3-(morpholin-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[3-(4-morpholinyl)benzoyl]-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): 0.8048792
• LogD (pH = 7.4): 0.8048817
• Log P: 0.8048817
• 摩尔折射率: 100.5756 cm^3
• 极化性: 37.971058 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.93
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2