N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 349782
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(onc1CCN(C(=O)CN1C(=O)C[C@@H]2N[C@H](C1)CC2)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C17H27N5O3/c1-11(2)17-19-14(20-25-17)6-7-21(3)16(24)10-22-9-13-5-4-12(18-13)8-15(22)23/h11-13,18H,4-10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: PWRVRTFDWIYPQN-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-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-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: 19.506248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.033136
• LogD (pH = 7.4): -2.1115923
• Log P: 0.2930891
• 摩尔折射率: 92.7865 cm^3
• 极化性: 35.538383 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.83
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6