N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propanamide

• ChemBase编号: 533463
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: s1c(nnc1C1CC1)NC(=O)CCN1C(c2nonc2C)CCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)CCN1CCCC1c1nonc1C
• InChI: InChI=1S/C15H20N6O2S/c1-9-13(20-23-19-9)11-3-2-7-21(11)8-6-12(22)16-15-18-17-14(24-15)10-4-5-10/h10-11H,2-8H2,1H3,(H,16,18,22)
• InChIKey: QUCQQPDCJHCSMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propanamide
• IUPAC传统名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propanamide
• 别名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.429823
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5574558
• LogD (pH = 7.4): 0.72848576
• Log P: 0.8455387
• 摩尔折射率: 92.0326 cm^3
• 极化性: 33.46398 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.15
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6