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

• ChemBase编号: 390250
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1c(C)nc([nH]c1=O)CC
• InChI: InChI=1S/C19H30N4O2/c1-4-8-22-10-14-6-7-15(22)12-23(11-14)18(24)9-16-13(3)20-17(5-2)21-19(16)25/h14-15H,4-12H2,1-3H3,(H,20,21,25)/t14-,15-/m1/s1
• InChIKey: MZBCXRMPGZQBGC-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.461566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4030895
• LogD (pH = 7.4): -0.87132424
• Log P: 0.3084394
• 摩尔折射率: 99.1789 cm^3
• 极化性: 37.971066 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.6
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5