(1S,5R)-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 561903
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H23N5OS/c1-2-16-10-23(9-15-12-26-13-20-15)7-14(1)8-24(16)11-17-3-4-19(25-17)18-5-6-21-22-18/h3-6,12-14,16H,1-2,7-11H2,(H,21,22)/t14-,16+/m0/s1
• InChIKey: KFESCYXFHQYWKY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.207283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87880754
• LogD (pH = 7.4): 0.8520465
• Log P: 2.1140935
• 摩尔折射率: 102.491 cm^3
• 极化性: 40.494446 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.83
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5