1-{3-oxo-3-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 351280
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N6O3/c25-16-3-7-22(18(27)21-16)8-4-17(26)24-11-13-1-2-14(24)12-23(10-13)15-9-19-5-6-20-15/h3,5-7,9,13-14H,1-2,4,8,10-12H2,(H,21,25,27)/t13-,14+/m0/s1
• InChIKey: HPQHVYRPTXUKND-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80890375
• LogD (pH = 7.4): -0.8106334
• Log P: -0.8087708
• 摩尔折射率: 97.6353 cm^3
• 极化性: 36.746212 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.53
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 4