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

• ChemBase编号: 460340
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1([C@H]2CN(Cc3n(ccn3)C)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H26N4/c1-21-10-9-20-19(21)15-22-11-17-7-8-18(14-22)23(13-17)12-16-5-3-2-4-6-16/h2-6,9-10,17-18H,7-8,11-15H2,1H3/t17-,18+/m0/s1
• InChIKey: WAGBSBVBCWOMDV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-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): -0.8751368
• LogD (pH = 7.4): 1.4136673
• Log P: 2.234694
• 摩尔折射率: 94.2633 cm^3
• 极化性: 36.688885 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: 2.05
• LOG S: -2.21
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4