(1S,5R)-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 845095
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)cc(oc1C)C(C)C
• Canonical SMILES: O=C(c1cc(oc1C)C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C21H26N4O3/c1-13(2)19-8-17(14(3)28-19)20(26)25-11-15-4-5-16(25)12-24(10-15)21(27)18-9-22-6-7-23-18/h6-9,13,15-16H,4-5,10-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: DFHURDOHOXTXFH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2-methylfuran-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(5-isopropyl-2-methyl-3-furoyl)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1468812
• LogD (pH = 7.4): 1.1468816
• Log P: 1.1468816
• 摩尔折射率: 104.8656 cm^3
• 极化性: 39.364487 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.08
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3