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

• ChemBase编号: 609654
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(C4CCCC4)ccn3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C20H25N5OS/c26-19-15-5-6-17(25(19)10-16-12-27-13-22-16)11-24(9-15)20-21-8-7-18(23-20)14-3-1-2-4-14/h7-8,12-15,17H,1-6,9-11H2/t15-,17+/m0/s1
• InChIKey: ORGCADOUDGDECF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-cyclopentylpyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-cyclopentylpyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-cyclopentylpyrimidin-2-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): 2.8503957
• LogD (pH = 7.4): 2.8591635
• Log P: 2.8592765
• 摩尔折射率: 105.1331 cm^3
• 极化性: 39.95569 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: 2.66
• LOG S: -4.27
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4