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

• ChemBase编号: 776072
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2)CCn1cccn1
• InChI: InChI=1S/C16H25N5O2/c1-2-19(8-9-21-7-3-6-17-21)16(23)12-20-11-14-5-4-13(18-14)10-15(20)22/h3,6-7,13-14,18H,2,4-5,8-12H2,1H3/t13-,14+/m1/s1
• InChIKey: NJWGASMGIHFAOW-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.463097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.988651
• LogD (pH = 7.4): -3.1678877
• Log P: -0.77888453
• 摩尔折射率: 97.4466 cm^3
• 极化性: 33.58925 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.65
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6