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

• ChemBase编号: 730596
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)sc(nn1)CC
• Canonical SMILES: CCc1nnc(s1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C15H20N4O2S/c1-4-14-17-18-15(22-14)19-7-11(12(8-19)16-10(3)20)13-6-5-9(2)21-13/h5-6,11-12H,4,7-8H2,1-3H3,(H,16,20)/t11-,12-/m1/s1
• InChIKey: WFOBMJPQVKRASV-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.51
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.14

JChem

• 摩尔折射率: 86.1641 cm^3
• 极化性: 31.80542 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.753793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3123395
• LogD (pH = 7.4): 1.3123579
• Log P: 1.3123581