3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 459213
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)noc2c1CCCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C20H23N5O3/c26-19(16-9-21-7-8-22-16)24-10-13-5-6-14(12-24)25(11-13)20(27)18-15-3-1-2-4-17(15)28-23-18/h7-9,13-14H,1-6,10-12H2/t13-,14+/m0/s1
• InChIKey: YCKOGOAULPMZJJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-{[(1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.68676156
• LogD (pH = 7.4): 0.6867618
• Log P: 0.6867618
• 摩尔折射率: 101.6409 cm^3
• 极化性: 37.806732 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.63
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 2