1-{2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 727506
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)Cn2c(=O)nccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C16H24N4O3/c1-23-8-7-18-9-13-3-4-14(18)11-20(10-13)15(21)12-19-6-2-5-17-16(19)22/h2,5-6,13-14H,3-4,7-12H2,1H3/t13-,14-/m1/s1
• InChIKey: ULCFIUSBOJYLGR-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.219006
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7253313
• LogD (pH = 7.4): -1.9602718
• Log P: -0.93410736
• 摩尔折射率: 86.5907 cm^3
• 极化性: 33.17436 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5