(1S,5R)-6-(cyclobutylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 706568
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)c1ncccc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H27N5O/c28-22-18-7-8-19(27(22)13-16-4-3-5-16)15-26(14-18)12-17-10-24-21(25-11-17)20-6-1-2-9-23-20/h1-2,6,9-11,16,18-19H,3-5,7-8,12-15H2/t18-,19+/m0/s1
• InChIKey: SFKBDXLFEJJZGT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51822335
• LogD (pH = 7.4): 2.1205332
• Log P: 2.4274745
• 摩尔折射率: 118.2349 cm^3
• 极化性: 42.414783 Å^3
• 极化表面积: 62.22 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: 2.05
• LOG S: -3.7
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5