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

• ChemBase编号: 599242
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)Nc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-14-18(22-13-21-14)12-24-9-15-7-8-17(11-24)25(10-15)20(27)19(26)23-16-5-3-2-4-6-16/h2-6,13,15,17H,7-12H2,1H3,(H,21,22)(H,23,26)/t15-,17+/m0/s1
• InChIKey: VUIJQAJLPAGZGJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxo-N-phenylacetamide
• 别名: 2-{(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.261888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.90070564
• LogD (pH = 7.4): 0.6584967
• Log P: 0.88553995
• 摩尔折射率: 104.2394 cm^3
• 极化性: 39.396667 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.45
• LOG S: -2.26
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4