2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide

• ChemBase编号: 793005
• 分子式: C13H20N4O3S2
• 平均质量: 344.4529
• 单一同位素质量: 344.09768252
• SMILES: s1c(nnc1N)SCC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CSc1nnc(s1)N
• InChI: InChI=1S/C13H20N4O3S2/c14-11-16-17-12(22-11)21-8-10(18)15-9-1-4-20-13(7-9)2-5-19-6-3-13/h9H,1-8H2,(H2,14,16)(H,15,18)
• InChIKey: DWVKCBICEUWEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-1,9-dioxaspiro[5.5]undec-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.219925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6543948
• LogD (pH = 7.4): -0.6543932
• Log P: -0.65439314
• 摩尔折射率: 87.5868 cm^3
• 极化性: 32.99506 Å^3
• 极化表面积: 99.36 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.24
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 4