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

• ChemBase编号: 573276
• 分子式: C15H26N4S
• 平均质量: 294.45874
• 单一同位素质量: 294.18781785
• SMILES: c1(sc(nn1)CCC)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1nnc(s1)CCC
• InChI: InChI=1S/C15H26N4S/c1-3-5-14-16-17-15(20-14)19-10-12-6-7-13(11-19)18(9-12)8-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: WSYVGNBUZRKFGU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-propyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-propyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-propyl-3-(5-propyl-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): 0.12888433
• LogD (pH = 7.4): 1.8528152
• Log P: 3.1052911
• 摩尔折射率: 86.1038 cm^3
• 极化性: 32.302193 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.67
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5