(1S,5R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 437610
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1onc(c1)CC)Cc1ncccc1
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c1-2-15-9-18(25-21-15)13-22-10-14-6-7-17(12-22)23(19(14)24)11-16-5-3-4-8-20-16/h3-5,8-9,14,17H,2,6-7,10-13H2,1H3/t14-,17+/m0/s1
• InChIKey: VTPRGDMEFPLVRE-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-ethyl-5-isoxazolyl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18977068
• LogD (pH = 7.4): 1.216903
• Log P: 1.3770374
• 摩尔折射率: 94.6168 cm^3
• 极化性: 36.4628 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 0.63
• LOG S: -0.92
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5