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

• ChemBase编号: 637783
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=c1cc(C(=O)N2CC[C@]([C@@H](C2)C)(C)O)n(c(=O)n1C)C
• InChI: InChI=1S/C14H21N3O4/c1-9-8-17(6-5-14(9,2)21)12(19)10-7-11(18)16(4)13(20)15(10)3/h7,9,21H,5-6,8H2,1-4H3/t9-,14+/m1/s1
• InChIKey: OJWVKLVXEQJJMX-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 14.716352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0619435
• LogD (pH = 7.4): -1.061943
• Log P: -1.061943
• 摩尔折射率: 77.4625 cm^3
• 极化性: 29.159185 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.74
• 极化表面积: 84.54 Å^2
• 可自由旋转的化学键: 1