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

• ChemBase编号: 831023
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: N1(C(=O)[C@@H]2CN(c3c(C(C)C)cncn3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ncncc1C(C)C
• InChI: InChI=1S/C18H23N5OS/c1-12(2)16-5-19-10-20-17(16)22-6-13-3-4-15(8-22)23(18(13)24)7-14-9-25-11-21-14/h5,9-13,15H,3-4,6-8H2,1-2H3/t13-,15+/m0/s1
• InChIKey: PAAHRVBKQBDQAN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-(propan-2-yl)pyrimidin-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-isopropylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-isopropylpyrimidin-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): 2.0947387
• LogD (pH = 7.4): 2.2178152
• Log P: 2.2196536
• 摩尔折射率: 98.4987 cm^3
• 极化性: 37.002407 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: 0.84
• LOG S: -2.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4