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

• ChemBase编号: 779409
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H27N3O4/c1-11(2)7-13-9-19(6-5-17(13,4)24)14(21)10-20-8-12(3)15(22)18-16(20)23/h8,11,13,24H,5-7,9-10H2,1-4H3,(H,18,22,23)/t13-,17+/m0/s1
• InChIKey: XIDIDQNBSZXFRJ-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[(3S*,4R*)-4-hydroxy-3-isobutyl-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: 1.14
• LOG S: -2.63

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): 0.1364311
• LogD (pH = 7.4): 0.13537098
• Log P: 0.13644463
• 摩尔折射率: 89.4528 cm^3
• 极化性: 34.64632 Å^3
• 极化表面积: 89.95 Å^2