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

• ChemBase编号: 672464
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(=O)nc(cc1C)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)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H24N6O2/c1-13-7-14(2)24(19(27)22-13)12-18(26)25-10-15-3-4-16(25)11-23(9-15)17-8-20-5-6-21-17/h5-8,15-16H,3-4,9-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: SKZCUVJGYQZFJX-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.178463
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3788604
• LogD (pH = 7.4): -0.3787525
• Log P: -0.37875113
• 摩尔折射率: 102.341 cm^3
• 极化性: 38.05314 Å^3
• 极化表面积: 82.0 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: 0
• Log P: -0.02
• LOG S: -3.18
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3