1-{3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 459951
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H23N3O3/c1-10-7-11(2)18(16(22)17-10)6-5-15(21)19-12-3-4-13(19)9-14(20)8-12/h7,12-14,20H,3-6,8-9H2,1-2H3/t12-,13+,14+
• InChIKey: SWGZCMJZSLMNNI-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{3-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.15911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7657866
• LogD (pH = 7.4): -0.7657858
• Log P: -0.7657858
• 摩尔折射率: 83.2764 cm^3
• 极化性: 31.574644 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: -1.11
• LOG S: -1.78
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3