1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 565175
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: C1(=O)N(c2c(C(=O)N3C[C@@H]([C@@](CC3)(O)C)O)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H21N3O5/c1-17(25)7-9-19(10-13(17)21)15(23)11-4-2-3-5-12(11)20-8-6-14(22)18-16(20)24/h2-5,13,21,25H,6-10H2,1H3,(H,18,22,24)/t13-,17+/m0/s1
• InChIKey: OUMOGMNMKPDKDU-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• 别名: 1-(2-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}phenyl)dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 3
• Log P: -2.93
• LOG S: -0.54

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.12204
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1252403
• LogD (pH = 7.4): -1.1253207
• Log P: -1.1252393
• 摩尔折射率: 88.7512 cm^3
• 极化性: 33.879498 Å^3
• 极化表面积: 110.18 Å^2