(1S,5R)-6-(2-methoxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 475546
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H26N4O4S/c1-11-15(12(2)18(3)17-11)25(22,23)19-9-13-5-6-14(10-19)20(16(13)21)7-8-24-4/h13-14H,5-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: JSKBYKTYLDRCON-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(trimethylpyrazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-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): -0.5040186
• LogD (pH = 7.4): -0.5038872
• Log P: -0.5038855
• 摩尔折射率: 105.2421 cm^3
• 极化性: 36.67868 Å^3
• 极化表面积: 84.74 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: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.41
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4