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

• ChemBase编号: 715522
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1(C(=O)OC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C14H22N4O2/c1-10-13(16-9-15-10)8-17-5-11-3-4-12(7-17)18(6-11)14(19)20-2/h9,11-12H,3-8H2,1-2H3,(H,15,16)/t11-,12+/m0/s1
• InChIKey: IGPZOGIZFOGQAT-NWDGAFQWSA-N

名称和登记号

名称

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

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): -2.188902
• LogD (pH = 7.4): -0.39832306
• Log P: 0.110935055
• 摩尔折射率: 75.7908 cm^3
• 极化性: 29.313017 Å^3
• 极化表面积: 61.46 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: 0.09
• LOG S: -1.61
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3