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

• ChemBase编号: 320460
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3n(ccc3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C17H20N4O2S/c1-19-6-2-3-15(19)17(23)20-7-12-4-5-14(9-20)21(16(12)22)8-13-10-24-11-18-13/h2-3,6,10-12,14H,4-5,7-9H2,1H3/t12-,14+/m0/s1
• InChIKey: RPEGPGJBKOJDBS-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-methyl-1H-pyrrole-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-methylpyrrole-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-1H-pyrrol-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7170634
• LogD (pH = 7.4): 0.7172053
• Log P: 0.7172071
• 摩尔折射率: 91.3063 cm^3
• 极化性: 34.546036 Å^3
• 极化表面积: 58.44 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: 0
• Log P: -1.3
• LOG S: -1.91
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3