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

• ChemBase编号: 554786
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3nc(sc3)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-11-18-13(10-25-11)6-15(22)20-7-12-4-5-14(8-20)21(17(12)24)9-16(23)19(2)3/h10,12,14H,4-9H2,1-3H3/t12-,14+/m0/s1
• InChIKey: QKPBBTBOFUFWQX-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7061833
• LogD (pH = 7.4): -0.7048431
• Log P: -0.70482594
• 摩尔折射率: 93.5032 cm^3
• 极化性: 36.07263 Å^3
• 极化表面积: 73.82 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: -0.62
• LOG S: -2.64
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4