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

• ChemBase编号: 683998
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H23N3O4/c1-9(2)15(22)8-18(6-11(15)4)12(19)7-17-5-10(3)13(20)16-14(17)21/h5,9,11,22H,6-8H2,1-4H3,(H,16,20,21)/t11-,15-/m1/s1
• InChIKey: YVXVKLRQXBXFKF-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21218985
• LogD (pH = 7.4): -0.21325006
• Log P: -0.21217632
• 摩尔折射率: 79.8324 cm^3
• 极化性: 30.986496 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.76
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 3