(1R,5S)-8-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 538515
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(C(=O)N2[C@H]3CC[C@@H]2CNC3)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N1[C@@H]2CNC[C@H]1CC2)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C15H19N5O/c1-19-6-2-3-14(19)12-7-13(18-17-12)15(21)20-10-4-5-11(20)9-16-8-10/h2-3,6-7,10-11,16H,4-5,8-9H2,1H3,(H,17,18)/t10-,11+
• InChIKey: MWSYWFDUGWXSMG-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-8-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 9.356516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6664114
• LogD (pH = 7.4): 0.060236562
• Log P: 0.54336995
• 摩尔折射率: 80.4287 cm^3
• 极化性: 31.504492 Å^3
• 极化表面积: 65.95 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: 2
• Log P: -0.78
• LOG S: -1.93
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 2