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

• ChemBase编号: 337095
• 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)Cc1ncc[nH]1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C15H22N4O/c20-15-12-3-4-13(19(15)7-11-1-2-11)9-18(8-12)10-14-16-5-6-17-14/h5-6,11-13H,1-4,7-10H2,(H,16,17)/t12-,13+/m0/s1
• InChIKey: RELXTWLLBPXBSU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-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): -0.66506106
• LogD (pH = 7.4): 0.33137614
• Log P: 0.40758604
• 摩尔折射率: 76.3692 cm^3
• 极化性: 29.79216 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: 0.83
• LOG S: -1.91
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4