6-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 344525
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)c1ncc(C(=O)N(CC)C)cc1)NC(=O)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C)C
• InChI: InChI=1S/C20H26N4O3/c1-5-23(4)20(26)15-7-9-19(21-10-15)24-11-16(17(12-24)22-14(3)25)18-8-6-13(2)27-18/h6-10,16-17H,5,11-12H2,1-4H3,(H,22,25)/t16-,17-/m1/s1
• InChIKey: ZQIJSTGLFUGWTQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-[(3S*,4R*)-3-(acetylamino)-4-(5-methyl-2-furyl)-1-pyrrolidinyl]-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.723504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.977462
• LogD (pH = 7.4): 1.05988
• Log P: 1.061047
• 摩尔折射率: 104.069 cm^3
• 极化性: 38.707066 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5