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

• ChemBase编号: 692855
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)noc2c1CCCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H23N5O2/c25-19(18-15-3-1-2-4-16(15)26-22-18)24-11-13-5-6-14(24)12-23(10-13)17-9-20-7-8-21-17/h7-9,13-14H,1-6,10-12H2/t13-,14+/m0/s1
• InChIKey: DLIJCBHYUFBLSY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(pyrazin-2-yl)-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-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-{[(1S*,5R*)-3-(2-pyrazinyl)-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): 1.7053112
• LogD (pH = 7.4): 1.7054191
• Log P: 1.7054205
• 摩尔折射率: 97.8832 cm^3
• 极化性: 36.05986 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.25
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2