2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-phenylacetamide

• ChemBase编号: 791167
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC(=O)Nc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccn1)Nc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-20(23-17-6-2-1-3-7-17)15-24-12-16-9-10-19(14-24)25(21(16)27)13-18-8-4-5-11-22-18/h1-8,11,16,19H,9-10,12-15H2,(H,23,26)/t16-,19+/m0/s1
• InChIKey: CXSJMLQUEFKYPF-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-phenylacetamide
• IUPAC传统名: 2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-phenylacetamide
• 别名: 2-[(1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.501015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5900552
• LogD (pH = 7.4): 1.4163411
• Log P: 1.448397
• 摩尔折射率: 103.8282 cm^3
• 极化性: 39.91111 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: 1.82
• LOG S: -2.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5