2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 467651
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cc1onc(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-8-18(25-21-14)9-19(24)23-11-15-5-6-17(23)13-22(10-15)12-16-4-2-3-7-20-16/h2-4,7-8,15,17H,5-6,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: ZNKFRXZAEWZQKZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-methylisoxazol-5-yl)acetyl]-3-(pyridin-2-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): -1.0627779
• LogD (pH = 7.4): 0.4463356
• Log P: 0.67279863
• 摩尔折射率: 94.6972 cm^3
• 极化性: 36.46381 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.77
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4