2-[(1S,5R)-3-[(3-hydroxyphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 579525
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(O)ccc1)CC(=O)N(C)C
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H25N3O3/c1-19(2)17(23)12-21-15-7-6-14(18(21)24)10-20(11-15)9-13-4-3-5-16(22)8-13/h3-5,8,14-15,22H,6-7,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SONSOIAZHBGWCO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(3-hydroxyphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(3-hydroxyphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(3-hydroxybenzyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 9.422073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.407321
• LogD (pH = 7.4): 0.18147476
• Log P: 0.48713985
• 摩尔折射率: 91.8265 cm^3
• 极化性: 35.52385 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 0.18
• LOG S: -2.5
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4