6-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 678887
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C16H26N4O4/c1-5-17(2)7-11-8-20(9-12(11)10-21)15(23)13-6-14(22)19(4)16(24)18(13)3/h6,11-12,21H,5,7-10H2,1-4H3/t11-,12-/m1/s1
• InChIKey: PNYWXOMENFSUOM-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1085835
• LogD (pH = 7.4): -3.8073707
• Log P: -1.728849
• 摩尔折射率: 91.303 cm^3
• 极化性: 34.345055 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.12
• 极化表面积: 87.78 Å^2
• 可自由旋转的化学键: 5