N,N-dimethyl-2-[(1S,5R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 519030
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(sc1)C)CC(=O)N(C)C
• Canonical SMILES: Cc1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C16H24N4O2S/c1-11-17-13(10-23-11)7-19-6-12-4-5-14(8-19)20(16(12)22)9-15(21)18(2)3/h10,12,14H,4-9H2,1-3H3/t12-,14+/m0/s1
• InChIKey: DAEGQAARDKDTIP-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.266911
• LogD (pH = 7.4): -0.38441417
• Log P: -0.34596545
• 摩尔折射率: 88.9725 cm^3
• 极化性: 34.49349 Å^3
• 极化表面积: 56.75 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: -0.2
• LOG S: -2.79
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4