(3S,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 716041
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C14H19N3O3/c1-14(20)4-5-17(8-11(14)18)13(19)10-6-15-12(16-7-10)9-2-3-9/h6-7,9,11,18,20H,2-5,8H2,1H3/t11-,14+/m0/s1
• InChIKey: RYILLSNISITRRT-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6892392
• LogD (pH = 7.4): -0.68923295
• Log P: -0.68923247
• 摩尔折射率: 73.0773 cm^3
• 极化性: 27.721691 Å^3
• 极化表面积: 86.55 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: 2
• Log P: -1.54
• LOG S: -1.22
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2