1-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 535860
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H25N3O4/c1-14-11-23(19(26)21-18(14)25)13-17(24)22-9-8-20(2,27)16(12-22)10-15-6-4-3-5-7-15/h3-7,11,16,27H,8-10,12-13H2,1-2H3,(H,21,25,26)/t16-,20+/m0/s1
• InChIKey: JAFLSXLIWVJWCR-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.03

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.001396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5386473
• LogD (pH = 7.4): 0.5375872
• Log P: 0.5386608
• 摩尔折射率: 100.3982 cm^3
• 极化性: 38.686413 Å^3
• 极化表面积: 89.95 Å^2