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

• ChemBase编号: 410708
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc[nH]c1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C15H22N4O/c20-15-12-3-4-14(19(15)6-11-1-2-11)9-18(7-12)8-13-5-16-10-17-13/h5,10-12,14H,1-4,6-9H2,(H,16,17)/t12-,14+/m0/s1
• InChIKey: JUCSIEXRLZEDSI-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-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): -1.0193136
• LogD (pH = 7.4): 0.24498948
• Log P: 0.41589147
• 摩尔折射率: 76.52 cm^3
• 极化性: 29.791376 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: 0.09
• LOG S: -2.59
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4