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

• ChemBase编号: 683521
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cc(no1)c1ccccc1
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-16-22(24-15-23-16)14-26-10-17-7-8-19(12-26)27(11-17)13-20-9-21(25-28-20)18-5-3-2-4-6-18/h2-6,9,15,17,19H,7-8,10-14H2,1H3,(H,23,24)/t17-,19+/m0/s1
• InChIKey: SQUQMXSDKDXTMI-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0556555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5037409
• LogD (pH = 7.4): 1.0387452
• Log P: 2.306845
• 摩尔折射率: 110.5923 cm^3
• 极化性: 43.61996 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.89
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5