(1S,5R)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 779693
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: N1(Cc2n(ccn2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Cn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C18H25N5/c1-21-9-8-20-18(21)14-23-12-16-2-3-17(23)13-22(11-16)10-15-4-6-19-7-5-15/h4-9,16-17H,2-3,10-14H2,1H3/t16-,17+/m0/s1
• InChIKey: FGPHQZHZMRJKJF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-methylimidazol-2-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.223101
• LogD (pH = 7.4): 0.0952323
• Log P: 1.0170215
• 摩尔折射率: 92.1064 cm^3
• 极化性: 35.76982 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: 0.36
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4