3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 632059
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NC1CC(=O)N(C1)C(C)C
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NC1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C14H23N5O2S/c1-8(2)19-7-9(6-10(19)20)15-12(21)16-13-18-17-11(22-13)14(3,4)5/h8-9H,6-7H2,1-5H3,(H2,15,16,18,21)
• InChIKey: WDBGEFWTUPIERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1-isopropyl-5-oxopyrrolidin-3-yl)urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-(1-isopropyl-5-oxopyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.327717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5000077
• LogD (pH = 7.4): 1.4995276
• Log P: 1.5000147
• 摩尔折射率: 86.7102 cm^3
• 极化性: 32.185463 Å^3
• 极化表面积: 87.22 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: 2.67
• LOG S: -3.85
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4