2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxo-N-phenylacetamide

• ChemBase编号: 819549
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Nc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c24-19(21-16-4-2-1-3-5-16)20(25)23-13-15-6-7-18(23)14-22(12-15)17-8-10-26-11-9-17/h1-5,15,17-18H,6-14H2,(H,21,24)/t15-,18+/m0/s1
• InChIKey: SXRCWDMWMNJDRI-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxo-N-phenylacetamide
• 别名: 2-oxo-N-phenyl-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.263978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8862597
• LogD (pH = 7.4): -0.20467184
• Log P: 1.1893517
• 摩尔折射率: 100.6785 cm^3
• 极化性: 38.55484 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3