5-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 353673
• 分子式: C16H25N3O5
• 平均质量: 339.3868
• 单一同位素质量: 339.17942092
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H25N3O5/c1-10-11(13(21)18-14(22)17-10)7-12(20)19-6-5-16(23,9-24-4)15(2,3)8-19/h23H,5-9H2,1-4H3,(H2,17,18,21,22)/t16-/m1/s1
• InChIKey: BQQCZXJDCYMGMA-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.93767
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3264196
• LogD (pH = 7.4): -1.3276465
• Log P: -1.3264035
• 摩尔折射率: 87.4442 cm^3
• 极化性: 33.552113 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: 0.46
• LOG S: -2.07
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 4