3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]urea

• ChemBase编号: 559903
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCC1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H27N5O2S/c1-17(2,3)14-20-21-16(25-14)19-15(24)18-9-11-8-13(23)22(10-11)12-6-4-5-7-12/h11-12H,4-10H2,1-3H3,(H2,18,19,21,24)
• InChIKey: MVEWVHGUVHRAGR-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-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.337307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9701736
• LogD (pH = 7.4): 1.9697042
• Log P: 1.9701806
• 摩尔折射率: 99.05 cm^3
• 极化性: 36.95854 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.12
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5