(1S,5R)-3-(4-methylpyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 414936
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ccnc3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1cnccc1C
• InChI: InChI=1S/C18H20N4O2S/c1-12-4-5-19-6-16(12)18(24)21-7-13-2-3-15(9-21)22(17(13)23)8-14-10-25-11-20-14/h4-6,10-11,13,15H,2-3,7-9H2,1H3/t13-,15+/m0/s1
• InChIKey: KHXCVTGEZFODEF-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methylpyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methylpyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methylpyridin-3-yl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 摩尔折射率: 94.6576 cm^3
• 极化性: 35.9317 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74280995
• LogD (pH = 7.4): 0.7887683
• Log P: 0.78939474

Provided by Chembridge

• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.57