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

• ChemBase编号: 657285
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=c1cc(C(=O)N2C[C@H]([C@@](C2)(C)O)C)n(c(=O)n1C)C
• InChI: InChI=1S/C13H19N3O4/c1-8-6-16(7-13(8,2)20)11(18)9-5-10(17)15(4)12(19)14(9)3/h5,8,20H,6-7H2,1-4H3/t8-,13+/m1/s1
• InChIKey: XPKZWXIBMSWDIO-OQPBUACISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1219033
• LogD (pH = 7.4): -1.1219028
• Log P: -1.1219028
• 摩尔折射率: 72.5971 cm^3
• 极化性: 27.33398 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: -0.6
• LOG S: -2.05
• 极化表面积: 84.54 Å^2
• 可自由旋转的化学键: 1