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

• ChemBase编号: 683018
• 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(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2)CCn1ccnc1C
• InChI: InChI=1S/C16H25N5O2/c1-12-17-5-6-20(12)8-7-19(2)16(23)11-21-10-14-4-3-13(18-14)9-15(21)22/h5-6,13-14,18H,3-4,7-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: JDHJNJIDJZVPHA-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.494835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.5566053
• LogD (pH = 7.4): -3.9656305
• Log P: -1.3352817
• 摩尔折射率: 86.0868 cm^3
• 极化性: 33.519577 Å^3
• 极化表面积: 70.47 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: -1.05
• LOG S: -1.94
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5