6-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 653622
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C18H21N3O4/c1-18(25)7-8-21(11-13(18)9-12-5-3-2-4-6-12)16(23)14-10-15(22)20-17(24)19-14/h2-6,10,13,25H,7-9,11H2,1H3,(H2,19,20,22,24)/t13-,18+/m0/s1
• InChIKey: JHCVIEZRAPDSPK-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.813858
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.068868294
• LogD (pH = 7.4): 0.052836023
• Log P: 0.06907748
• 摩尔折射率: 92.3651 cm^3
• 极化性: 35.018093 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 0.57
• LOG S: -2.19
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 3