6-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 643503
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H20N4O4/c1-9-4-5-13(24-9)10-7-20(8-11(10)17)15(22)12-6-14(21)19(3)16(23)18(12)2/h4-6,10-11H,7-8,17H2,1-3H3/t10-,11-/m0/s1
• InChIKey: NBVVIZTZSVJOKE-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.835983
• LogD (pH = 7.4): -2.3657708
• Log P: -1.0105776
• 摩尔折射率: 87.0452 cm^3
• 极化性: 32.75997 Å^3
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.05
• 极化表面积: 103.47 Å^2
• 可自由旋转的化学键: 2