(3R,4R)-4-ethyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine-3,4-diol

• ChemBase编号: 678088
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C16H21N3O4/c1-2-16(22)6-9-18(11-14(16)20)15(21)13-5-4-12(23-13)10-19-8-3-7-17-19/h3-5,7-8,14,20,22H,2,6,9-11H2,1H3/t14-,16-/m1/s1
• InChIKey: UISBXILFMFVKLF-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16543496
• LogD (pH = 7.4): -0.16531879
• Log P: -0.16531684
• 摩尔折射率: 94.6978 cm^3
• 极化性: 31.683582 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.74
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4