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

• ChemBase编号: 721304
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H26N4O2/c1-14-7-18-8-17(4-6-21(18)28-14)22(27)26-10-16-3-5-19(26)11-25(9-16)12-20-15(2)23-13-24-20/h4,6-8,13,16,19H,3,5,9-12H2,1-2H3,(H,23,24)/t16-,19+/m0/s1
• InChIKey: OGGMYXKERWBUQA-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3741236
• LogD (pH = 7.4): 1.3384194
• Log P: 1.704503
• 摩尔折射率: 108.8285 cm^3
• 极化性: 42.274277 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.34
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3