(1S,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 665541
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)c(nns1)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C14H20N4O2S/c1-3-6-18-11-5-4-10(13(18)19)7-17(8-11)14(20)12-9(2)15-16-21-12/h10-11H,3-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: SIJIFVOCCQHZDF-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76078504
• LogD (pH = 7.4): 0.7607855
• Log P: 0.7607856
• 摩尔折射率: 80.4207 cm^3
• 极化性: 30.140066 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.96
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3