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

• ChemBase编号: 421371
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: N1(C(=O)Cc2c(=O)[nH]cnc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C12H17N3O3/c1-8-5-15(6-12(8,2)18)10(16)3-9-4-13-7-14-11(9)17/h4,7-8,18H,3,5-6H2,1-2H3,(H,13,14,17)/t8-,12+/m1/s1
• InChIKey: GGZSSDOCWKTKQP-PELKAZGASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.377992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3796434
• LogD (pH = 7.4): -1.3835211
• Log P: -1.3794956
• 摩尔折射率: 65.0118 cm^3
• 极化性: 24.966162 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.15
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2