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

• ChemBase编号: 843075
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(c(=O)[nH]c(nc1)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)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C15H23N3O3/c1-9(2)15(21)8-18(7-10(15)3)13(19)5-12-6-16-11(4)17-14(12)20/h6,9-10,21H,5,7-8H2,1-4H3,(H,16,17,20)/t10-,15-/m1/s1
• InChIKey: BYMCQMKGFDSWDV-MEBBXXQBSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methyl-1-pyrrolidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.235138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.443433
• LogD (pH = 7.4): -0.44888145
• Log P: -0.44330174
• 摩尔折射率: 78.4979 cm^3
• 极化性: 30.458698 Å^3
• 极化表面积: 82.0 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: 0.09
• LOG S: -2.73
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3