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

• ChemBase编号: 719419
• 分子式: C15H26N4S
• 平均质量: 294.45874
• 单一同位素质量: 294.18781785
• SMILES: c1(sc(nn1)C(C)C)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1nnc(s1)C(C)C
• InChI: InChI=1S/C15H26N4S/c1-4-7-18-8-12-5-6-13(18)10-19(9-12)15-17-16-14(20-15)11(2)3/h11-13H,4-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: CPCDFXNOCWWKIF-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.23368867
• LogD (pH = 7.4): 1.9597572
• Log P: 3.2037086
• 摩尔折射率: 86.0773 cm^3
• 极化性: 32.30233 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
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.54
• LOG S: -2.51
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3