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

• ChemBase编号: 648873
• 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)c3cnc(cc3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H20N4O2S/c1-12-2-3-13(6-19-12)17(23)21-7-14-4-5-16(9-21)22(18(14)24)8-15-10-25-11-20-15/h2-3,6,10-11,14,16H,4-5,7-9H2,1H3/t14-,16+/m0/s1
• InChIKey: ODBROERBZJEWAZ-GOEBONIOSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37852997
• LogD (pH = 7.4): 0.40696785
• Log P: 0.4073435
• 摩尔折射率: 94.2079 cm^3
• 极化性: 35.932606 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: -0.63
• LOG S: -2.57
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3