(1R,5R)-6-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 408200
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c(occ1CN1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1occ(n1)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C21H23N5O/c1-2-4-17(5-3-1)21-24-18(15-27-21)13-25-11-16-6-7-19(25)14-26(12-16)20-10-22-8-9-23-20/h1-5,8-10,15-16,19H,6-7,11-14H2/t16-,19-/m1/s1
• InChIKey: FKFWCXVOLFCDEL-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45624954
• LogD (pH = 7.4): 2.086197
• Log P: 2.4302146
• 摩尔折射率: 114.2592 cm^3
• 极化性: 40.325817 Å^3
• 极化表面积: 58.29 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: 2.65
• LOG S: -3.09
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4