(1S,5R)-6-benzyl-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 395427
• 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)Cc1ncc[nH]1)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C18H22N4O/c23-18-15-6-7-16(22(18)10-14-4-2-1-3-5-14)12-21(11-15)13-17-19-8-9-20-17/h1-5,8-9,15-16H,6-7,10-13H2,(H,19,20)/t15-,16+/m0/s1
• InChIKey: YDJHHAKTZOFFPU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.618457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3644558
• LogD (pH = 7.4): 1.2890514
• Log P: 1.3514819
• 摩尔折射率: 89.0398 cm^3
• 极化性: 34.583626 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: 1.63
• LOG S: -2.86
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4