(1R,5S)-3-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 481859
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C13H17N5O/c1-16-4-5-18-12(16)11(6-14-18)13(19)17-7-9-2-3-10(8-17)15-9/h4-6,9-10,15H,2-3,7-8H2,1H3/t9-,10+
• InChIKey: CKHNXSFKYQYTAY-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-3,8-diazabicyclo[3.2.1]octane
• 别名: 7-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylcarbonyl]-1-methyl-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8340244
• LogD (pH = 7.4): -1.9832088
• Log P: 0.3727374
• 摩尔折射率: 81.1599 cm^3
• 极化性: 26.7311 Å^3
• 极化表面积: 54.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.41
• 极化表面积: 54.57 Å^2
• 可自由旋转的化学键: 1