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

• ChemBase编号: 644200
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H26N4O3S/c1-5-8-20-14-7-6-13(16(20)21)9-19(10-14)24(22,23)15-11(2)17-18(4)12(15)3/h13-14H,5-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: JUGFGYYMFRASLX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-(trimethylpyrazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42228714
• LogD (pH = 7.4): 0.42241868
• Log P: 0.42242035
• 摩尔折射率: 103.4712 cm^3
• 极化性: 35.94369 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.2
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3