(1S,5R)-3-(6-methylpyridine-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 468947
• 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)c3nc(ccc3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H20N4O2S/c1-12-3-2-4-16(20-12)18(24)21-7-13-5-6-15(9-21)22(17(13)23)8-14-10-25-11-19-14/h2-4,10-11,13,15H,5-9H2,1H3/t13-,15+/m0/s1
• InChIKey: GIMMRFZSYWRGOS-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-methylpyridine-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-methylpyridine-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-methylpyridin-2-yl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7929632
• LogD (pH = 7.4): 0.79319096
• Log P: 0.7931938
• 摩尔折射率: 93.8359 cm^3
• 极化性: 35.93759 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.81
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3