(1R,5S)-6-methyl-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 584659
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: C1(=O)N([C@@H]2CN(C(=O)CSc3[nH]c(=O)cc(n3)C)C[C@H]1CC2)C
• Canonical SMILES: Cc1nc(SCC(=O)N2C[C@H]3CC[C@@H](C2)N(C3=O)C)[nH]c(=O)c1
• InChI: InChI=1S/C15H20N4O3S/c1-9-5-12(20)17-15(16-9)23-8-13(21)19-6-10-3-4-11(7-19)18(2)14(10)22/h5,10-11H,3-4,6-8H2,1-2H3,(H,16,17,20)/t10-,11+/m1/s1
• InChIKey: FPNHQBDXIHNAOY-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-methyl-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-6-methyl-3-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-6-methyl-3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.703115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36860397
• LogD (pH = 7.4): -0.38699463
• Log P: -0.36836192
• 摩尔折射率: 88.4806 cm^3
• 极化性: 33.452206 Å^3
• 极化表面积: 82.08 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: 0.22
• LOG S: -3.15
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3