(1S,5R)-6-benzyl-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 535530
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc[nH]c1)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C18H22N4O/c23-18-15-6-7-17(22(18)9-14-4-2-1-3-5-14)12-21(10-15)11-16-8-19-13-20-16/h1-5,8,13,15,17H,6-7,9-12H2,(H,19,20)/t15-,17+/m0/s1
• InChIKey: YRHDHPANWITCAZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.908627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.041271504
• LogD (pH = 7.4): 1.2248967
• Log P: 1.3597873
• 摩尔折射率: 89.1906 cm^3
• 极化性: 34.58283 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4