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

• ChemBase编号: 373104
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(nns1)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1snnc1CCC
• InChI: InChI=1S/C16H26N4OS/c1-3-5-14-15(22-18-17-14)16(21)20-10-12-6-7-13(11-20)19(9-12)8-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: UHOABBIRGOPKOW-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-propyl-3-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-propyl-3-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-propyl-3-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-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): 0.20750274
• LogD (pH = 7.4): 1.955298
• Log P: 2.565426
• 摩尔折射率: 89.9754 cm^3
• 极化性: 34.0573 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.52
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5