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

• ChemBase编号: 824090
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(c(nns1)C(C)C)CN1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1snnc1C(C)C)C1CCC1
• InChI: InChI=1S/C18H28N4OS/c1-12(2)17-16(24-20-19-17)11-21-8-13-6-7-15(21)10-22(9-13)18(23)14-4-3-5-14/h12-15H,3-11H2,1-2H3/t13-,15-/m1/s1
• InChIKey: TUNVMKNYXWWWNQ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-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): 1.1952024
• LogD (pH = 7.4): 2.6738613
• Log P: 2.8791769
• 摩尔折射率: 96.6186 cm^3
• 极化性: 37.200623 Å^3
• 极化表面积: 49.33 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: 2.75
• LOG S: -4.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4