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

• ChemBase编号: 784620
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C16H18N4O3/c1-9-2-5-14(23-9)12-7-13(19-18-12)16(22)20-10-3-4-11(20)8-17-15(21)6-10/h2,5,7,10-11H,3-4,6,8H2,1H3,(H,17,21)(H,18,19)/t10-,11+/m1/s1
• InChIKey: GEYUQRHFMPVUMJ-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.657536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2735471
• LogD (pH = 7.4): 0.2510673
• Log P: 0.27384317
• 摩尔折射率: 83.2148 cm^3
• 极化性: 32.240322 Å^3
• 极化表面积: 91.23 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.55
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 2