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

• ChemBase编号: 816746
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3nc(sc3)C)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C16H23N3O2S/c1-3-6-19-14-5-4-12(16(19)21)8-18(9-14)15(20)7-13-10-22-11(2)17-13/h10,12,14H,3-9H2,1-2H3/t12-,14+/m0/s1
• InChIKey: FATHMZVZICXKOT-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 1.0547539
• LogD (pH = 7.4): 1.0560944
• Log P: 1.0561116
• 摩尔折射率: 85.0756 cm^3
• 极化性: 32.964405 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: 1.1
• LOG S: -2.48
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4