N-(furan-2-ylmethyl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 780928
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: N1(c2cc(C(=O)NCc3occc3)ncc2)C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)c1ccnc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C15H17N3O3/c19-12-4-6-18(10-12)11-3-5-16-14(8-11)15(20)17-9-13-2-1-7-21-13/h1-3,5,7-8,12,19H,4,6,9-10H2,(H,17,20)/t12-/m1/s1
• InChIKey: MSSRPRWDMHYYOW-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide
• 别名: N-(2-furylmethyl)-4-[(3R)-3-hydroxy-1-pyrrolidinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.221126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.306079
• LogD (pH = 7.4): 0.36578017
• Log P: 0.36660355
• 摩尔折射率: 77.7952 cm^3
• 极化性: 29.003338 Å^3
• 极化表面积: 78.6 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: 4
• 质子供体: 2
• Log P: -1.83
• LOG S: -1.04
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4