6-{1-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 754802
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: O=C([C@@]12CC[C@](C2(C)C)(OC1=O)C)N1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C19H25N3O4/c1-17(2)18(3)6-7-19(17,16(25)26-18)15(24)22-8-4-12(5-9-22)13-10-14(23)21-11-20-13/h10-12H,4-9H2,1-3H3,(H,20,21,23)/t18-,19+/m1/s1
• InChIKey: SYIVRCHQMNABSN-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 6-(1-{[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-4-yl]carbonyl}piperidin-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.429667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71963704
• LogD (pH = 7.4): 0.71615106
• Log P: 0.7197267
• 摩尔折射率: 94.9746 cm^3
• 极化性: 36.5403 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.81
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 2