1-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 846098
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H26N4O4/c1-25-9-8-20-10-13-2-3-14(20)12-21(11-13)16(23)5-7-19-6-4-15(22)18-17(19)24/h4,6,13-14H,2-3,5,7-12H2,1H3,(H,18,22,24)/t13-,14-/m1/s1
• InChIKey: CIGADDQQHFDQTB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Log P: -1.0755298
• 摩尔折射率: 92.1806 cm^3
• 极化性: 35.530815 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.781319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.724693
• LogD (pH = 7.4): -1.9651992

Provided by Chembridge

• Log P: -0.94
• LOG S: -2.26
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1