N-[(3S,4R)-1-(3-cyano-2-methoxypyridin-4-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 605431
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: COc1nccc(c1C#N)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C18H20N4O3/c1-11-4-5-17(25-11)14-9-22(10-15(14)21-12(2)23)16-6-7-20-18(24-3)13(16)8-19/h4-7,14-15H,9-10H2,1-3H3,(H,21,23)/t14-,15-/m1/s1
• InChIKey: RFTITULGQZXCHF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-cyano-2-methoxypyridin-4-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3-cyano-2-methoxypyridin-4-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3-cyano-2-methoxy-4-pyridinyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.943372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1026955
• LogD (pH = 7.4): 1.1046464
• Log P: 1.1046716
• 摩尔折射率: 92.6334 cm^3
• 极化性: 34.715366 Å^3
• 极化表面积: 91.39 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: 1
• Log P: 3.07
• LOG S: -4.57
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 4