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

• ChemBase编号: 418312
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: N1([C@H]2CN(Cc3n(ccn3)C)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H28N4/c1-19-8-7-18-17(19)13-20-9-15-5-6-16(12-20)21(11-15)10-14-3-2-4-14/h7-8,14-16H,2-6,9-13H2,1H3/t15-,16+/m0/s1
• InChIKey: OORQVAOJQIHSII-JKSUJKDBSA-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]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9472249
• LogD (pH = 7.4): 0.2857368
• Log P: 1.7353667
• 摩尔折射率: 86.1937 cm^3
• 极化性: 33.715714 Å^3
• 极化表面积: 24.3 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: 2.03
• LOG S: -2.03
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4