(1R,5R)-6-(cyclobutylmethyl)-3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 529838
• 分子式: C17H28N4S
• 平均质量: 320.49602
• 单一同位素质量: 320.20346792
• SMILES: c1(sc(nn1)C(C)C)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CC(c1nnc(s1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C17H28N4S/c1-12(2)16-18-19-17(22-16)21-10-14-6-7-15(11-21)20(9-14)8-13-4-3-5-13/h12-15H,3-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: ITQLZDSCXAGSOI-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(5-isopropyl-1,3,4-thiadiazol-2-yl)-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): 0.340854
• LogD (pH = 7.4): 1.9269305
• Log P: 3.5495243
• 摩尔折射率: 93.3477 cm^3
• 极化性: 35.256058 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.04
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4