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

• ChemBase编号: 716698
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1scnn1)C1CCCC1
• Canonical SMILES: O=C(Nc1nncs1)NCC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C13H19N5O2S/c19-11-5-9(7-18(11)10-3-1-2-4-10)6-14-12(20)16-13-17-15-8-21-13/h8-10H,1-7H2,(H2,14,16,17,20)
• InChIKey: GRZUTUVCBSSAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-(1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-(1,3,4-thiadiazol-2-yl)urea
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N'-1,3,4-thiadiazol-2-ylurea

理论计算性质

JChem

• Acid pKa: 10.250714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.047571618
• LogD (pH = 7.4): 0.046997935
• Log P: 0.04757944
• 摩尔折射率: 80.9069 cm^3
• 极化性: 29.72872 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: -0.36
• LOG S: -2.46
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4