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

• ChemBase编号: 751978
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc2c(c1)cccc2)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-21(2)19(24)13-23-16-8-7-15(20(23)25)10-22(11-16)12-17-9-14-5-3-4-6-18(14)26-17/h3-6,9,15-16H,7-8,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: COVGCRWBOJCLBH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4861406
• LogD (pH = 7.4): 0.26129308
• Log P: 0.86982965
• 摩尔折射率: 98.5642 cm^3
• 极化性: 39.28471 Å^3
• 极化表面积: 57.0 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: 0
• Log P: 1.37
• LOG S: -2.96
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4