N-[(3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 457297
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H23N3O3S/c1-10-5-6-16(24-10)14-8-21(9-15(14)20-12(3)22)18(23)7-17-11(2)19-13(4)25-17/h5-6,14-15H,7-9H2,1-4H3,(H,20,22)/t14-,15-/m1/s1
• InChIKey: WTNZITMFWSEFAL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.026189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24336238
• LogD (pH = 7.4): 0.24521884
• Log P: 0.24524257
• 摩尔折射率: 94.8113 cm^3
• 极化性: 36.333046 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 1.49
• LOG S: -3.11
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4