(1S,6R)-9-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 521830
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)n(nc(c1)c1sccc1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cc(nn1C)c1cccs1
• InChI: InChI=1S/C16H18N4O2S/c1-19-13(8-12(18-19)14-3-2-6-23-14)16(22)20-10-4-5-11(20)9-17-15(21)7-10/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,17,21)/t10-,11+/m1/s1
• InChIKey: OUVLXAZPTCGKEL-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.048102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91485626
• LogD (pH = 7.4): 0.9148592
• Log P: 0.9148593
• 摩尔折射率: 97.7801 cm^3
• 极化性: 34.02114 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.56
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2