(1R,5R)-6-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 618173
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: c1(c(nns1)C(C)C)CN1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: CC(c1nnsc1CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)C
• InChI: InChI=1S/C17H24N6S/c1-12(2)16-15(24-21-20-16)11-22-8-13-4-5-14(22)10-23(9-13)17-18-6-3-7-19-17/h3,6-7,12-14H,4-5,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: PIPJQDZBMDCWDC-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.008818
• LogD (pH = 7.4): 2.6755605
• Log P: 3.0743134
• 摩尔折射率: 97.456 cm^3
• 极化性: 36.456352 Å^3
• 极化表面积: 58.04 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: 3.16
• LOG S: -3.4
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4