(1R,6S)-9-methyl-N-(1-phenyl-1H-pyrazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 849695
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(NC(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)n(ncc1)c1ccccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C18H23N5O/c1-21-14-7-8-16(21)13-22(12-10-14)18(24)20-17-9-11-19-23(17)15-5-3-2-4-6-15/h2-6,9,11,14,16H,7-8,10,12-13H2,1H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: JVGXTIFJHDOLPF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-N-(1-phenyl-1H-pyrazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-9-methyl-N-(2-phenylpyrazol-3-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-9-methyl-N-(1-phenyl-1H-pyrazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.925932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2094042
• LogD (pH = 7.4): 0.4320137
• Log P: 1.9322832
• 摩尔折射率: 94.803 cm^3
• 极化性: 36.381393 Å^3
• 极化表面积: 53.4 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: 2.17
• LOG S: -3.43
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2