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

• ChemBase编号: 319271
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(c1c(onc1C)C)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)onc1C
• InChI: InChI=1S/C18H25N5O2/c1-11-16(20-10-19-11)9-22-6-14-4-5-15(8-22)23(7-14)18(24)17-12(2)21-25-13(17)3/h10,14-15H,4-9H2,1-3H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: ATEVIESPWPNVQY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9400961
• LogD (pH = 7.4): -0.2697059
• Log P: 0.04129525
• 摩尔折射率: 96.0209 cm^3
• 极化性: 35.684475 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.57
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3