2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 557294
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1c(ccn1C)NC(=O)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)Nc1ccn(n1)C
• InChI: InChI=1S/C16H27N5O2/c1-19-6-5-15(18-19)17-16(22)12-20-9-13-3-4-14(11-20)21(10-13)7-8-23-2/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,17,18,22)/t13-,14+/m0/s1
• InChIKey: FPFCHYVREFXWEE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.394397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5741122
• LogD (pH = 7.4): -0.87774575
• Log P: 0.49500248
• 摩尔折射率: 102.4819 cm^3
• 极化性: 34.497112 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.87
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6