5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]pyridine-2,4-diol

• ChemBase编号: 658088
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: N1(C(=O)c2c(cc(nc2)O)O)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H17N3O3/c14-10-6-16(5-9(10)7-1-2-7)13(19)8-4-15-12(18)3-11(8)17/h3-4,7,9-10H,1-2,5-6,14H2,(H2,15,17,18)/t9-,10+/m1/s1
• InChIKey: QXJDCYSDKWNLBW-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]pyridine-2,4-diol
• IUPAC传统名: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]pyridine-2,4-diol
• 别名: 5-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]carbonyl}-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.708889
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.313069
• LogD (pH = 7.4): -1.0027002
• Log P: 0.049487684
• 摩尔折射率: 69.3284 cm^3
• 极化性: 26.487669 Å^3
• 极化表面积: 99.68 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: -2.92
• LOG S: 0.06
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 2