(1R,5R)-3-benzoyl-6-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 364623
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3nc[nH]c3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C18H22N4O/c23-18(15-4-2-1-3-5-15)22-10-14-6-7-17(12-22)21(9-14)11-16-8-19-13-20-16/h1-5,8,13-14,17H,6-7,9-12H2,(H,19,20)/t14-,17-/m1/s1
• InChIKey: RWWIKEYYNBUMDI-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.908489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.020024259
• LogD (pH = 7.4): 1.2178488
• Log P: 1.375919
• 摩尔折射率: 89.8465 cm^3
• 极化性: 34.366493 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.99
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3