(1S,5R)-6-(2-methoxyethyl)-3-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 501294
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1sc(c2n[nH]cc2)cc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C18H24N4O2S/c1-24-9-8-22-14-3-2-13(18(22)23)10-21(11-14)12-15-4-5-17(25-15)16-6-7-19-20-16/h4-7,13-14H,2-3,8-12H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: YEOQYPRJIIPNLX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.381212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2938198
• LogD (pH = 7.4): 0.32949173
• Log P: 1.8721839
• 摩尔折射率: 98.3145 cm^3
• 极化性: 38.980133 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.04
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6