(1R,5S)-N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 680510
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(=O)N([C@@H]2CN(C(=O)Nc3c4oc(c(c4ccc3)C)CC)C[C@H]1CC2)C
• Canonical SMILES: CCc1oc2c(c1C)cccc2NC(=O)N1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C20H25N3O3/c1-4-17-12(2)15-6-5-7-16(18(15)26-17)21-20(25)23-10-13-8-9-14(11-23)22(3)19(13)24/h5-7,13-14H,4,8-11H2,1-3H3,(H,21,25)/t13-,14+/m1/s1
• InChIKey: NFQVYMUHLZEAPE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.460834
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4770606
• LogD (pH = 7.4): 2.4770253
• Log P: 2.477061
• 摩尔折射率: 100.4918 cm^3
• 极化性: 38.732327 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 2.52
• LOG S: -3.94
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 2