5-{2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 744438
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1c[nH]c(=O)n(c1=O)C)C
• InChI: InChI=1S/C16H26N4O4/c1-4-18(2)7-12-8-20(9-13(12)10-21)14(22)5-11-6-17-16(24)19(3)15(11)23/h6,12-13,21H,4-5,7-10H2,1-3H3,(H,17,24)/t12-,13-/m1/s1
• InChIKey: GOZLOUNANDMNHJ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.593781
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.439973
• LogD (pH = 7.4): -4.1389394
• Log P: -2.2821078
• 摩尔折射率: 89.7245 cm^3
• 极化性: 34.345055 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.4
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 6