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

• ChemBase编号: 484194
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H25N5O/c1-12-5-16(23-20-12)9-22-7-14-3-4-15(22)8-21(6-14)10-17-13(2)18-11-19-17/h5,11,14-15H,3-4,6-10H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: LEBJUDQHGVGGOY-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.055655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1742058
• LogD (pH = 7.4): -0.62998384
• Log P: 0.4051394
• 摩尔折射率: 90.4196 cm^3
• 极化性: 34.413143 Å^3
• 极化表面积: 61.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -0.46
• 极化表面积: 61.19 Å^2