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

• ChemBase编号: 574219
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(=O)Cc2c(=O)[nH]cnc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C14H19N3O3/c1-9-6-17(7-14(9,20)11-2-3-11)12(18)4-10-5-15-8-16-13(10)19/h5,8-9,11,20H,2-4,6-7H2,1H3,(H,15,16,19)/t9-,14+/m1/s1
• InChIKey: YXDOKFAGMZSPHW-OTYXRUKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.377984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9558748
• LogD (pH = 7.4): -0.9597519
• Log P: -0.9557263
• 摩尔折射率: 72.2052 cm^3
• 极化性: 27.911419 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: -1.03
• LOG S: -1.65
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3