2-cyclopropyl-5-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 543207
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C14H19N3O4/c1-14(21)4-5-17(7-10(14)18)13(20)9-6-15-11(8-2-3-8)16-12(9)19/h6,8,10,18,21H,2-5,7H2,1H3,(H,15,16,19)/t10-,14+/m0/s1
• InChIKey: GMSRKBDLJJRZFZ-IINYFYTJSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.947145
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5934325
• LogD (pH = 7.4): -1.6040401
• Log P: -1.5932935
• 摩尔折射率: 73.8984 cm^3
• 极化性: 28.580128 Å^3
• 极化表面积: 102.23 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: 5
• 质子供体: 3
• Log P: -1.92
• LOG S: -1.01
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 2