1-(1-methyl-1H-pyrrol-2-yl)-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethane-1,2-dione

• ChemBase编号: 367182
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: C(=O)(C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1)c1n(ccc1)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C18H20N4O3S/c1-20-6-2-3-15(20)16(23)18(25)21-7-12-4-5-14(9-21)22(17(12)24)8-13-10-26-11-19-13/h2-3,6,10-12,14H,4-5,7-9H2,1H3/t12-,14+/m0/s1
• InChIKey: NQVRTJDBHHHFOJ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethane-1,2-dione
• IUPAC传统名: 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethane-1,2-dione
• 别名: (1S*,5R*)-3-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-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): 0.57672226
• LogD (pH = 7.4): 0.576864
• Log P: 0.57686585
• 摩尔折射率: 96.2478 cm^3
• 极化性: 36.68421 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.37
• LOG S: -2.06
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4