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

• ChemBase编号: 361677
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C18H23N5OS/c1-2-3-17-21-15(12-25-17)18(24)23-10-13-4-5-14(23)11-22(9-13)16-8-19-6-7-20-16/h6-8,12-14H,2-5,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: NUAKQLRNDVUNLK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-propyl-1,3-thiazole-4-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-propyl-1,3-thiazole-4-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-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): 2.0513778
• LogD (pH = 7.4): 2.0514877
• Log P: 2.051489
• 摩尔折射率: 97.8045 cm^3
• 极化性: 36.80482 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4