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

• ChemBase编号: 482199
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H25N3O4/c1-20(27)9-12-23(14-16(20)13-15-5-3-2-4-6-15)18(25)8-11-22-10-7-17(24)21-19(22)26/h2-7,10,16,27H,8-9,11-14H2,1H3,(H,21,24,26)/t16-,20+/m0/s1
• InChIKey: SQCXDZRDPGVEDP-OXJNMPFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38009942
• LogD (pH = 7.4): 0.37826174
• Log P: 0.38012308
• 摩尔折射率: 100.7405 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 5