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

• ChemBase编号: 597688
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H28N4O2/c1-4-7-20-9-15-5-6-16(20)11-21(10-15)17(23)12-22-14(3)8-13(2)19-18(22)24/h8,15-16H,4-7,9-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: UXQCCQBQELRCTH-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.209356
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7776737
• LogD (pH = 7.4): -1.2112304
• Log P: 0.45034635
• 摩尔折射率: 95.1154 cm^3
• 极化性: 36.132095 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.62
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4