(1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 718995
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1c(onc1C)C)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C19H24N4O2/c1-13-18(14(2)25-21-13)19(24)23-11-16-5-6-17(23)12-22(10-16)9-15-4-3-7-20-8-15/h3-4,7-8,16-17H,5-6,9-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: PCQLKQBLRGYTCI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)carbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2217827
• LogD (pH = 7.4): 0.4617385
• Log P: 0.89072156
• 摩尔折射率: 96.4402 cm^3
• 极化性: 36.18155 Å^3
• 极化表面积: 62.47 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: 0
• Log P: -0.08
• LOG S: -1.62
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3