(1S,5R)-3-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 469897
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)c(c(nc(n1)C)C)CC
• Canonical SMILES: CCc1c(C)nc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C19H25N5OS/c1-4-17-12(2)21-13(3)22-18(17)23-7-14-5-6-16(9-23)24(19(14)25)8-15-10-26-11-20-15/h10-11,14,16H,4-9H2,1-3H3/t14-,16+/m0/s1
• InChIKey: IMPJTVLDVCVWMQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4853486
• LogD (pH = 7.4): 2.6305203
• Log P: 2.7139266
• 摩尔折射率: 103.166 cm^3
• 极化性: 38.68727 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.97
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4