2,6-dimethyl-5-{2-oxo-2-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 610325
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H24N6O2/c1-12-16(19(27)23-13(2)22-12)7-18(26)25-10-14-3-4-15(25)11-24(9-14)17-8-20-5-6-21-17/h5-6,8,14-15H,3-4,7,9-11H2,1-2H3,(H,22,23,27)/t14-,15+/m0/s1
• InChIKey: ZLDBDRRTHVGYDT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-oxo-2-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-oxo-2-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-oxo-2-[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.67948055
• LogD (pH = 7.4): -0.68509966
• Log P: -0.6792857
• 摩尔折射率: 101.7776 cm^3
• 极化性: 38.05314 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3