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

• ChemBase编号: 550975
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1oc2c(c1)cccc2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-15-20(23-14-22-15)13-24-9-16-6-7-18(11-24)25(10-16)12-19-8-17-4-2-3-5-21(17)26-19/h2-5,8,14,16,18H,6-7,9-13H2,1H3,(H,22,23)/t16-,18+/m0/s1
• InChIKey: KSEHDSAERJRSMH-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0753236
• LogD (pH = 7.4): 0.33335623
• Log P: 2.0683472
• 摩尔折射率: 103.2272 cm^3
• 极化性: 41.072227 Å^3
• 极化表面积: 48.3 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.54
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 4