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

• ChemBase编号: 765428
• 分子式: C15H21N3O2S2
• 平均质量: 339.47614
• 单一同位素质量: 339.10751893
• SMILES: c1(nc(sc1)SC)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C15H21N3O2S2/c1-3-6-18-11-5-4-10(13(18)19)7-17(8-11)14(20)12-9-22-15(16-12)21-2/h9-11H,3-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: AWAJMSIXCIQUEX-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2653482
• LogD (pH = 7.4): 2.2653487
• Log P: 2.2653487
• 摩尔折射率: 88.8157 cm^3
• 极化性: 34.098194 Å^3
• 极化表面积: 53.51 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: 0.78
• LOG S: -2.34
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4