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

• ChemBase编号: 697497
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)c2c(nccc2)OCC)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C19H23N3O4/c1-4-25-18-14(6-5-9-20-18)19(24)22-10-15(16(11-22)21-13(3)23)17-8-7-12(2)26-17/h5-9,15-16H,4,10-11H2,1-3H3,(H,21,23)/t15-,16-/m1/s1
• InChIKey: GJKMYUDFMUPJCB-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.803689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79527265
• LogD (pH = 7.4): 0.7953311
• Log P: 0.7953319
• 摩尔折射率: 96.1036 cm^3
• 极化性: 36.431637 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5