(1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 608075
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2oc(cc2)COC)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C18H22N4O3/c1-24-12-15-4-5-16(25-15)18(23)22-10-13-2-3-14(22)11-21(9-13)17-8-19-6-7-20-17/h4-8,13-14H,2-3,9-12H2,1H3/t13-,14+/m0/s1
• InChIKey: JJRKNQXTFGUHEG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[5-(methoxymethyl)-2-furoyl]-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): 0.59459215
• LogD (pH = 7.4): 0.5947
• Log P: 0.59470135
• 摩尔折射率: 93.135 cm^3
• 极化性: 34.82916 Å^3
• 极化表面积: 71.7 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: 0.72
• LOG S: -2.31
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4