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

• ChemBase编号: 738311
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H22N6O2/c27-20(18-4-3-17(28-18)13-24-8-7-22-14-24)26-11-15-1-2-16(26)12-25(10-15)19-9-21-5-6-23-19/h3-9,14-16H,1-2,10-13H2/t15-,16+/m0/s1
• InChIKey: YPQUIGXWGINICW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-pyrazin-2-yl-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): 0.022318693
• LogD (pH = 7.4): 0.48701143
• Log P: 0.5486038
• 摩尔折射率: 104.032 cm^3
• 极化性: 38.621723 Å^3
• 极化表面积: 80.29 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: 0.23
• LOG S: -3.46
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4