1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 621236
• 分子式: C11H17N5O2S2
• 平均质量: 315.41498
• 单一同位素质量: 315.08236681
• SMILES: s1c(nnc1N)SCC(=O)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C11H17N5O2S2/c1-2-13-9(18)7-3-4-16(5-7)8(17)6-19-11-15-14-10(12)20-11/h7H,2-6H2,1H3,(H2,12,14)(H,13,18)
• InChIKey: FNCPPQSDJAVTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.255062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71886885
• LogD (pH = 7.4): -0.7188672
• Log P: -0.7188671
• 摩尔折射率: 80.7373 cm^3
• 极化性: 29.867064 Å^3
• 极化表面积: 101.21 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: -0.85
• LOG S: -2.08
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5