(1S,5R)-6-(2-methoxyethyl)-3-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 314087
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: C1(=O)N([C@H]2CN(C(=O)CSc3n(cnn3)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSc1nncn1C
• InChI: InChI=1S/C15H23N5O3S/c1-18-10-16-17-15(18)24-9-13(21)19-7-11-3-4-12(8-19)20(14(11)22)5-6-23-2/h10-12H,3-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: AFJXPGXWEVLDPA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.717323
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0519036
• LogD (pH = 7.4): -1.051781
• Log P: -1.0517795
• 摩尔折射率: 92.7939 cm^3
• 极化性: 34.95033 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.92
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6