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

• ChemBase编号: 786028
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: N1(Cc2n(ccn2)CCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H30N4/c1-2-11-24-12-10-22-21(24)17-25-15-19-8-9-20(25)16-23(14-19)13-18-6-4-3-5-7-18/h3-7,10,12,19-20H,2,8-9,11,13-17H2,1H3/t19-,20+/m0/s1
• InChIKey: QSOFOPFASJUDCF-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(1-propyl-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): -0.14867067
• LogD (pH = 7.4): 2.1375692
• Log P: 3.1140242
• 摩尔折射率: 103.5359 cm^3
• 极化性: 40.380184 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.32
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6