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

• ChemBase编号: 680343
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C23H30N4O/c1-15-4-7-22-20(8-15)16(2)23(28-22)13-27-10-18-5-6-19(27)11-26(9-18)12-21-17(3)24-14-25-21/h4,7-8,14,18-19H,5-6,9-13H2,1-3H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: AENKRIVFQFJTJR-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1656568
• LogD (pH = 7.4): 1.1063466
• Log P: 3.09519
• 摩尔折射率: 113.3096 cm^3
• 极化性: 44.6025 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: 3.02
• LOG S: -3.53
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 4