(1R,5S)-6-methyl-7-oxo-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 457387
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(NC(=O)N2C[C@@H]3C(=O)N([C@H](C2)CC3)C)n(ncc1)Cc1sccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C17H21N5O2S/c1-20-13-5-4-12(16(20)23)9-21(10-13)17(24)19-15-6-7-18-22(15)11-14-3-2-8-25-14/h2-3,6-8,12-13H,4-5,9-11H2,1H3,(H,19,24)/t12-,13+/m1/s1
• InChIKey: GIIDAKFJWLXLPA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-methyl-7-oxo-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-6-methyl-7-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-6-methyl-7-oxo-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2368786
• LogD (pH = 7.4): 1.2369367
• Log P: 1.2369381
• 摩尔折射率: 106.595 cm^3
• 极化性: 35.87486 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.27
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3