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

• ChemBase编号: 780547
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(ccn3)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1nccn1C
• InChI: InChI=1S/C17H26N4O/c1-19-8-7-18-16(19)12-20-10-14-5-6-15(11-20)21(17(14)22)9-13-3-2-4-13/h7-8,13-15H,2-6,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: AEXZSBFRYRAWQN-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.024114873
• LogD (pH = 7.4): 1.0088816
• Log P: 1.0758308
• 摩尔折射率: 85.8669 cm^3
• 极化性: 33.391026 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.63
• LOG S: -2.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4