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

• ChemBase编号: 557680
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C17H26N4O2S/c1-11(2)17-19-14(10-24-17)7-20(3)16(23)9-21-8-13-5-4-12(18-13)6-15(21)22/h10-13,18H,4-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: SYHZVNCMSNLASN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-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: 19.447351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.744177
• LogD (pH = 7.4): -1.9229577
• Log P: 0.46605122
• 摩尔折射率: 92.6465 cm^3
• 极化性: 36.32675 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.29
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5