(1S,5R)-6-methyl-3-{[2-methyl-5-(3-methyl-1H-pyrazol-5-yl)thiophen-3-yl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 451546
• 分子式: C17H22N4O3S2
• 平均质量: 394.51158
• 单一同位素质量: 394.11333258
• SMILES: S(=O)(=O)(c1cc(c2[nH]nc(c2)C)sc1C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C
• Canonical SMILES: Cc1n[nH]c(c1)c1sc(c(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C)C
• InChI: InChI=1S/C17H22N4O3S2/c1-10-6-14(19-18-10)15-7-16(11(2)25-15)26(23,24)21-8-12-4-5-13(9-21)20(3)17(12)22/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: QJXXYMLGOJTJBO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{[2-methyl-5-(3-methyl-1H-pyrazol-5-yl)thiophen-3-yl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[2-methyl-5-(5-methyl-2H-pyrazol-3-yl)thiophen-3-ylsulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{[2-methyl-5-(3-methyl-1H-pyrazol-5-yl)-3-thienyl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.125027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2095004
• LogD (pH = 7.4): 1.2100798
• Log P: 1.210088
• 摩尔折射率: 100.7928 cm^3
• 极化性: 40.08945 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.85
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2