2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 549294
• 分子式: C17H22N4OS2
• 平均质量: 362.51278
• 单一同位素质量: 362.12350334
• SMILES: s1c(nnc1C)SCC(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)CSc1nnc(s1)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H22N4OS2/c1-12(18-16(22)11-23-17-20-19-13(2)24-17)9-21-8-7-14-5-3-4-6-15(14)10-21/h3-6,12H,7-11H2,1-2H3,(H,18,22)
• InChIKey: SKVSLUHQSHZPHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.835765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12771572
• LogD (pH = 7.4): 1.5494237
• Log P: 1.9667878
• 摩尔折射率: 101.3733 cm^3
• 极化性: 38.343475 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6