(1S,5R)-6-benzyl-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 742372
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1([C@H]2CN(Cc3nc[nH]c3)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C18H24N4/c1-2-4-15(5-3-1)10-22-11-16-6-7-18(22)13-21(9-16)12-17-8-19-14-20-17/h1-5,8,14,16,18H,6-7,9-13H2,(H,19,20)/t16-,18+/m0/s1
• InChIKey: WWFZCGLLWIYDDS-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.248794
• LogD (pH = 7.4): 1.101737
• Log P: 2.0193233
• 摩尔折射率: 89.5174 cm^3
• 极化性: 34.925827 Å^3
• 极化表面积: 35.16 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: 1.19
• LOG S: -1.37
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4