1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 467978
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)Cn2c(=O)nccc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)Cn1cccnc1=O
• InChI: InChI=1S/C22H28N4O2/c27-21(17-25-13-5-11-23-22(25)28)26-15-19-9-10-20(26)16-24(14-19)12-4-8-18-6-2-1-3-7-18/h1-3,5-7,11,13,19-20H,4,8-10,12,14-17H2/t19-,20+/m0/s1
• InChIKey: UAUDIUIPMJBHIH-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.18825
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7263576
• LogD (pH = 7.4): -0.24903072
• Log P: 1.5705712
• 摩尔折射率: 109.5158 cm^3
• 极化性: 41.96021 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 2.13
• LOG S: -3.79
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6