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

• ChemBase编号: 824479
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc2c(o1)ccc(c2)C)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H22N4O2/c1-14-5-8-19-18(10-14)23-21(27-19)24-11-15-6-7-17(13-24)25(20(15)26)12-16-4-2-3-9-22-16/h2-5,8-10,15,17H,6-7,11-13H2,1H3/t15-,17+/m0/s1
• InChIKey: LAXPYPPQJLHLEO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-methyl-1,3-benzoxazol-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-methyl-1,3-benzoxazol-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-methyl-1,3-benzoxazol-2-yl)-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): 2.9538414
• LogD (pH = 7.4): 2.9712956
• Log P: 2.971523
• 摩尔折射率: 101.1444 cm^3
• 极化性: 39.89592 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.66
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3