N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide

• ChemBase编号: 499829
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: CN(C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2)Cc1nc(cs1)C
• InChI: InChI=1S/C15H22N4O2S/c1-10-9-22-13(16-10)7-18(2)15(21)8-19-6-12-4-3-11(17-12)5-14(19)20/h9,11-12,17H,3-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: QXAKAWHCZRVEBX-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• 别名: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.439102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9872513
• LogD (pH = 7.4): -3.166474
• Log P: -0.7774709
• 摩尔折射率: 83.4451 cm^3
• 极化性: 32.66195 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.78
• LOG S: -2.22
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4