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

• ChemBase编号: 448442
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)nc(cs1)CO
• Canonical SMILES: OCc1csc(n1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C15H19N3O3S/c1-9-3-4-14(21-9)12-5-18(6-13(12)16-10(2)20)15-17-11(7-19)8-22-15/h3-4,8,12-13,19H,5-7H2,1-2H3,(H,16,20)/t12-,13-/m1/s1
• InChIKey: UZUBBNHVJOVQMH-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.926192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6864198
• LogD (pH = 7.4): 0.6866237
• Log P: 0.68662643
• 摩尔折射率: 83.2674 cm^3
• 极化性: 31.537449 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: -0.18
• LOG S: -2.7
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4