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

• ChemBase编号: 354659
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1)C
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C20H25N3O4/c1-20(27)8-9-23(13-16(20)10-14-6-4-3-5-7-14)17(24)11-15-12-21-19(26)22(2)18(15)25/h3-7,12,16,27H,8-11,13H2,1-2H3,(H,21,26)/t16-,20+/m0/s1
• InChIKey: XTVRWRDPRKMCCW-OXJNMPFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18500057
• LogD (pH = 7.4): 0.18470614
• Log P: 0.18500443
• 摩尔折射率: 100.58 cm^3
• 极化性: 38.686413 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.55
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4